对３ ， ５ － 二芳基ｓ三氮唑类化合物的终止妊娠活性进行了量子化学和 Ｂ Ｐ 人工神经网络研究。结果表明， 疏水键和电荷转移复合作用等是影响这类化合物终止妊娠活性的主要因素。以分子ｖａｎ ｄｅｒ Ｗａａｌｓ 体积、偶极矩、 Ｅ Ｈ Ｏ Ｍ Ｏ、三氮唑环上氮的原子电荷、 Ｅ Ｌ Ｕ Ｍ Ｏ、疏水常数作为输入参数建立的 Ｂ Ｐ 网络综合了输运、代谢对活性的影响， 并给出了满意的预测结果。 The termination of pregnancy activity of 3, 5 - diaryl  s  triazoles compounds carried out by quantum chemistry and BP artificial neural network. The results showed that the combination of hydrophobic bond and charge transfer is the main factor affecting the termination of pregnancy activity of these compounds. The B P network, which is constructed from the molecular van der Waals volume, dipole moment, E H O M O, the atomic charge of nitrogen on the triazole ring, E L U M O, and the hydrophobic constant as input parameters, combines transport and metabolism Activity, and gives a satisfactory prediction result.