5-(4-氯苯基)-2-甲基-1-(4-硝基苯基)-3-(吡咯烷-1-基甲基)吡咯 | 146204-56-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 5-(4-氯苯基)-2-甲基-1-(4-硝基苯基)-3-(吡咯烷-1-基甲基)吡咯
• 英文名称: 1H-Pyrrole, 5-(4-chlorophenyl)-2-methyl-1-(4-nitrophenyl)-3-(1-pyrrolidinylmethyl)-
• 英文别名: 5-(4-chlorophenyl)-2-methyl-1-(4-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)pyrrole
• CAS: 146204-56-0
• 化学式: C₂₂H₂₂ClN₃O₂
• 分子量: 395.889
• InChiKey: JWSYMXQTCIFADQ-UHFFFAOYSA-N

物化性质

• 沸点：
  539.6±50.0 °C(Predicted)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-(4-氯苯基)-1,4-戊二酮 在 苯胺氢溴酸盐 、 溶剂黄146 作用下， 以 乙醇 、 水 为溶剂， 反应 3.0h， 生成 5-(4-氯苯基)-2-甲基-1-(4-硝基苯基)-3-(吡咯烷-1-基甲基)吡咯
  参考文献：
  名称：

  Studies on anti-Candida agents with a pyrrole moiety. Synthesis and microbiological activity of some 3-aminomethyl-1,5-diaryl-2-methyl-pyrrole derivatives

  摘要：

  The synthesis and anti-Candida activity of some 3-aminomethyl-1,5-diaryl-2-methyl-pyrrole derivatives are reported. Some derivatives show a rather strong anti-Candida activity. On the basis of experimental results, microbiological activity of 1,5-diarylpyrroles appears to be mainly related to aminic nitrogen lone pair availability of C3 substituent of the pyrrole nucleus. The C5 and N1 substituents play an important role in modulating biological activity. Some structure-activity relationships are proposed.

  DOI：

  10.1016/0223-5234(92)90090-n

文献信息

• Studies on anti-Candida agents with a pyrrole moiety. Synthesis and microbiological activity of some 3-aminomethyl-1,5-diaryl-2-methyl-pyrrole derivatives
  作者：F Cerreto、A Villa、A Retico、M Scalzo

  DOI：10.1016/0223-5234(92)90090-n

  日期：1992.10

  The synthesis and anti-Candida activity of some 3-aminomethyl-1,5-diaryl-2-methyl-pyrrole derivatives are reported. Some derivatives show a rather strong anti-Candida activity. On the basis of experimental results, microbiological activity of 1,5-diarylpyrroles appears to be mainly related to aminic nitrogen lone pair availability of C3 substituent of the pyrrole nucleus. The C5 and N1 substituents play an important role in modulating biological activity. Some structure-activity relationships are proposed.