N-(3-chloro-5-(((4-cyano-1-(3-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl)amino)methyl)-2-hydroxyphenyl)propionamide | 1448812-38-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(3-chloro-5-(((4-cyano-1-(3-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl)amino)methyl)-2-hydroxyphenyl)propionamide
• 英文别名: N-[3-chloro-5-[[[4-cyano-2-(3-methoxyphenyl)-5-methyl-pyrazol-3-yl]amino]methyl]-2-hydroxy-phenyl]propanamide；N-[3-chloro-5-[[[4-cyano-2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]amino]methyl]-2-hydroxyphenyl]propanamide
• CAS: 1448812-38-1
• 化学式: C₂₂H₂₂ClN₅O₃
• 分子量: 439.901
• InChiKey: AFCMAMZHIIJBEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-甲氧基-苯肼 在 锂硼氢 、 4-甲基苯磺酸吡啶 作用下， 以 四氢呋喃 、 乙醇 、 甲苯 为溶剂， 生成 N-(3-chloro-5-(((4-cyano-1-(3-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl)amino)methyl)-2-hydroxyphenyl)propionamide
  参考文献：
  名称：

  Structure–activity relationship study of phenylpyrazole derivatives as a novel class of anti-HIV agents

  摘要：

  The structure-activity relationship of phenylpyrazole derivative 1 was investigated for the development of novel anti-HIV agents. Initial efforts revealed that the diazenyl group can be replaced by an aminomethylene group. In addition, we synthesized various derivatives by the reductive amination of benzaldehydes with 5-aminopyrazoles and carried out parallel structural optimization on the benzyl group and the pyrazole ring. This optimization led to a six-fold more potent derivative 32j than the lead compound 1, and this derivative has a 3',4'-dichloro-(1,1'-biphenyl)-3-yl group. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.026