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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 ΔE 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.
The quantitative structure-activity relationship (QSAR) of 16 pyrazole compounds was studied by ab initio method at the HF / 3-21G level using Guassian 03 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 ΔE and logP, the higher biological activity; and the biological activity would be promoted with the smaller μ, QN and QPYRA. It provides a theory direction to synthesize some compounds with high activity.