N-(3-(5-amino-4-cyano-3-methyl-1H-pyrazol-1-yl)phenyl)acetamide | 1448812-70-1

• 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-(5-amino-4-cyano-3-methyl-1H-pyrazol-1-yl)phenyl)acetamide
• 英文别名: N-[3-(5-amino-4-cyano-3-methylpyrazol-1-yl)phenyl]acetamide
• CAS: 1448812-70-1
• 化学式: C₁₃H₁₃N₅O
• 分子量: 255.279
• InChiKey: XUYSVPLNLXFQMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.59
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  96.73
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N-(3-(5-amino-4-cyano-3-methyl-1H-pyrazol-1-yl)phenyl)acetamide 、 N-(3-chloro-5-formyl-2-hydroxyphenyl)propionamide 在 锂硼氢 、 4-甲基苯磺酸吡啶 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成 N-(5-(((1-(3-acetamidophenyl)cyano-3-methyl-1H-pyrazol-5-yl)amino)methyl)-3-chloro-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
• 作为产物：
  描述：

  2-(1-乙氧基亚乙基)丙二腈 、 N-(3-hydrazinylphenyl)acetamide 以 乙醇 为溶剂， 生成 N-(3-(5-amino-4-cyano-3-methyl-1H-pyrazol-1-yl)phenyl)acetamide
  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

文献信息

• JP6052673
  申请人：——

  公开号：——

  公开（公告）日：——