The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristi...The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristic and electric parameters of the title compounds were obtained; some stereo-parameters were calculated by HyperChem software. Stepwise multiple regression method was adopted to establish bi- and tri-parametric models between biological activity and some parameters. The lager △E and logP, the higher biological activity; and the biological activity would be promoted with the smaller μ, QN and QPYRA. It provided a theory direction to synthesize some compounds with high activity.展开更多
The crystal structure of the title compound has been determined bysingle crystal X-ray diffraction analysis. C14H9F3N6O4S, Mr = 414. 32, monoclinic,space group P21/n, a=8. 287(3), b= 24. 972(4), c= 8. 617(3)A, β= 108...The crystal structure of the title compound has been determined bysingle crystal X-ray diffraction analysis. C14H9F3N6O4S, Mr = 414. 32, monoclinic,space group P21/n, a=8. 287(3), b= 24. 972(4), c= 8. 617(3)A, β= 108. 36(3)°,V= 1693(2) A3, Z=4, Dx=1. 626 g. cm-3, μ=0. 2481 mm-1; F(000) =840, finalR = 0. 057 and Rw= 0. 057 for 1169 observed reflections [I≥3σ(I)]. The results showthat all ring atoms in the triazolopyrimidinyl moiety were coplanar with strong tensileforce, which might be an important active site.展开更多
The crystal structure of the title compound has been determined by single crystal X ray diffraction analysis. C 15 H 14 N 4O 3, M r =298.30, monoclinic, space group P2 1/n, a=9.483(9), b=11.078(9), c...The crystal structure of the title compound has been determined by single crystal X ray diffraction analysis. C 15 H 14 N 4O 3, M r =298.30, monoclinic, space group P2 1/n, a=9.483(9), b=11.078(9), c=13.700(9), β=100.19(7)°, V=1417(4) 3, Z=4, D x =1.399 g.cm -3 , μ =0.0942 mm -1 ; F (000)=624, final R =0.074 and R w =0.074 for 1502 observed reflections〔 I≥3σ(I )〕. The results show that all ring atoms in the triazolopyrimidinyl moiety were coplanar with strong tensile force, which might be an important active site.展开更多
基金talents in University (NCET-04-0649)the Natural Science Foundation of Shandong Province (Y2006B07, Z2006B01)
文摘The quantitative structure-activity relationship （QSAR） of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. The optimized structures together with some characteristic and electric parameters of the title compounds were obtained; some stereo-parameters were calculated by HyperChem software. Stepwise multiple regression method was adopted to establish bi- and tri-parametric models between biological activity and some parameters. The lager △E and logP, the higher biological activity; and the biological activity would be promoted with the smaller μ, QN and QPYRA. It provided a theory direction to synthesize some compounds with high activity.
文摘The crystal structure of the title compound has been determined bysingle crystal X-ray diffraction analysis. C14H9F3N6O4S, Mr = 414. 32, monoclinic,space group P21/n, a=8. 287(3), b= 24. 972(4), c= 8. 617(3)A, β= 108. 36(3)°,V= 1693(2) A3, Z=4, Dx=1. 626 g. cm-3, μ=0. 2481 mm-1; F(000) =840, finalR = 0. 057 and Rw= 0. 057 for 1169 observed reflections [I≥3σ(I)]. The results showthat all ring atoms in the triazolopyrimidinyl moiety were coplanar with strong tensileforce, which might be an important active site.
文摘The crystal structure of the title compound has been determined by single crystal X ray diffraction analysis. C 15 H 14 N 4O 3, M r =298.30, monoclinic, space group P2 1/n, a=9.483(9), b=11.078(9), c=13.700(9), β=100.19(7)°, V=1417(4) 3, Z=4, D x =1.399 g.cm -3 , μ =0.0942 mm -1 ; F (000)=624, final R =0.074 and R w =0.074 for 1502 observed reflections〔 I≥3σ(I )〕. The results show that all ring atoms in the triazolopyrimidinyl moiety were coplanar with strong tensile force, which might be an important active site.
