N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide | 1164242-36-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
• CAS: 1164242-36-7
• 化学式: C₁₂H₁₀N₄O₃S
• 分子量: 290.302
• InChiKey: OMORTCOLONLQIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  129
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-氨基-5-(4-硝基苯基)-1,3,4-噻二唑 、 环丙基甲酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以85.4%的产率得到N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
  参考文献：
  名称：

  Synthesis, antifungal activities and 3D-QSAR study of N-(5-substituted-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamides

  摘要：

  A series of cyclopropanecarboxamide were prepared and tested for antifungal activity in vivo. The preliminary bioassays indicated that some compounds are comparable to the commercial fungicides. To further explore the comprehensive structure-activity relationship on the basis of fungicidal activity data, comparative molecular field analysis (CoMFA) was performed, and a statistically reliable model with good predictive power (r(2) = 0.8, q(2) = 0.516) was achieved. Based on the CoMFA, compound 7p was designed and synthesized, which was found to display a good antifungal activity (79.38%) as 7g and 7h. (C) 2009 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2009.01.012

文献信息

• Synthesis, antifungal activities and 3D-QSAR study of N-(5-substituted-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamides
  作者：Xing-Hai Liu、Yan-Xia Shi、Yi Ma、Chuan-Yu Zhang、Wei-Li Dong、Li Pan、Bao-Lei Wang、Bao-Ju Li、Zheng-Ming Li

  DOI：10.1016/j.ejmech.2009.01.012

  日期：2009.7

  A series of cyclopropanecarboxamide were prepared and tested for antifungal activity in vivo. The preliminary bioassays indicated that some compounds are comparable to the commercial fungicides. To further explore the comprehensive structure-activity relationship on the basis of fungicidal activity data, comparative molecular field analysis (CoMFA) was performed, and a statistically reliable model with good predictive power (r(2) = 0.8, q(2) = 0.516) was achieved. Based on the CoMFA, compound 7p was designed and synthesized, which was found to display a good antifungal activity (79.38%) as 7g and 7h. (C) 2009 Elsevier Masson SAS. All rights reserved.