【摘要】 用X射线衍射方法测得两个有抗惊活性的3-吡唑烷酮化合物(1:1-丁基-5-对氟苯基-3-吡唑烷酮,2:1-丙基-5-对甲基苯基-3-吡唑烷酮)的分子结构,并用CNDO/2方法计算了它们的原子净电荷.结果表明R~1取代基的推电子能力影响3-吡唑烷酮主体分子骨架五元环中共轭酰胺体系的C—N和C—O键长以及电子云分布.增大R~1的推电子能力有利于抗惊活性的增加.而R~5取代基主要影响分子的疏水性及分子形状.更多还原

【Abstract】 The crystal and molecular structures of two potent anticonvulsant compounds: 1 - ( n -butyl) - 5 - (p - fluorophenyl) - 3 - pyrazolidone (1) and 1- (n - propyl) - 5 - (p -methylphenyl) - 3- pyrazolidone(2) were determined by X - ray diffraction method. The atomic net charges were calculated by CNDO/2 method. It is shown that the bond lengths of C-N and C-O of the conjugated amido groups and the atomic net charges in the five membered rings of 3 - pyrazolidones are affected by the electronreleasing capabilities of R1 groups. It is considered that a substituent being more electron - releasing at position 1 of the five membered ring of 3 -pyrazolidone is favorable on enhancement of the anticonvulsant activity, and the substituent at position 5 might mainly affect the molecular steric shape and the hydrophobic property.更多还原