1-(3-(2,4-dichlorophenyl)-5-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one oxime | 1032094-78-2

• 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: 1-(3-(2,4-dichlorophenyl)-5-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one oxime
• CAS: 1032094-78-2
• 化学式: C₁₈H₁₄Cl₂F₃N₃O
• 分子量: 416.23
• InChiKey: QEFCDYGNTOORQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.97
• 重原子数：
  27.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  48.19
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  呋喃甲酰氯 、 1-(3-(2,4-dichlorophenyl)-5-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one oxime 在 N-甲基吗啉 作用下， 以 氯仿 为溶剂， 反应 8.0h， 以45%的产率得到[1-[5-(2,4-dichlorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]ethylideneamino] furan-2-carboxylate
  参考文献：
  名称：

  Synthesis, structure and antibacterial activity of novel 1-(5-substituted-3-substituted-4,5-dihydropyrazol-1-yl)ethanone oxime ester derivatives

  摘要：

  A series of novel 1-(5-substituted-3-substituted-4,5-dihydropyrazol-1-yl) ethanone oxime ester derivatives are synthesized. The results show that compounds 14 and 26c can strongly inhibit Staphylococcus aureus DNA gyrase and Escherichia coli DNA gyrase (with IC50 of 0.25 and 0.125 mu g/mL against S. aureus DNA gyrase, 0.125 and 0.25 mu g/mL against E. coli DNA gyrase). On the basis of the biological results, structure-activity relationships are also discussed. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.01.035
• 作为产物：
  描述：

  在 吡啶 、 盐酸羟胺 、 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 10.0h， 以60%的产率得到1-(3-(2,4-dichlorophenyl)-5-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one oxime
  参考文献：
  名称：

  Synthesis, structure and antibacterial activity of novel 1-(5-substituted-3-substituted-4,5-dihydropyrazol-1-yl)ethanone oxime ester derivatives

  摘要：

  A series of novel 1-(5-substituted-3-substituted-4,5-dihydropyrazol-1-yl) ethanone oxime ester derivatives are synthesized. The results show that compounds 14 and 26c can strongly inhibit Staphylococcus aureus DNA gyrase and Escherichia coli DNA gyrase (with IC50 of 0.25 and 0.125 mu g/mL against S. aureus DNA gyrase, 0.125 and 0.25 mu g/mL against E. coli DNA gyrase). On the basis of the biological results, structure-activity relationships are also discussed. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.01.035