N-(2-chlorophenyl)-2-(2-(4-chlorophenyl)hydrazono)-2-(pyrrolidin-1-yl)acetamide | 1224233-96-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-(2-chlorophenyl)-2-(2-(4-chlorophenyl)hydrazono)-2-(pyrrolidin-1-yl)acetamide
• CAS: 1224233-96-8
• 化学式: C₁₈H₁₈Cl₂N₄O
• 分子量: 377.273
• InChiKey: BOYCXJIOOPNDOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.45
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  56.73
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 N-(2-chlorophenyl)-2-(2-(4-chlorophenyl)hydrazono)-2-(pyrrolidin-1-yl)acetamide 在 对甲苯磺酸 作用下， 以 乙醇 为溶剂， 以58%的产率得到2,3,4,5-tetrahydro-4-(2-chlorophenyl)-2-(4-chlorophenyl)-6-(pyrrolidin-1-yl)-1,2,4-triazin-5-one
  参考文献：
  名称：

  Synthesis and characterization of novel 1,2,4-triazine derivatives with antiproliferative activity

  摘要：

  A series of novel small molecules with a 1,2,4-triazine scaffold was obtained according to a recently published and highly efficient synthetic route. Screening for antiproliferative and cytotoxic activity revealed distinct anticancer effects against the human leukemia cell line K-562 combined with a remarkable low cytotoxicity. All compounds were in agreement with the 'rule-of-five' claims by Lipinski and calculated log P(calc) values were experimentally confirmed (log P(exp)). For the most active compounds, in vitro serum albumin binding was investigated and structure-activity relationships were established. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.053
• 作为产物：
  描述：

  四氢吡咯 、 N-(4-chlorophenyl)-2-((2-chlorophenyl)amino)-2-oxoacetohydrazonoyl chloride 以 1,4-二氧六环 为溶剂， 以86%的产率得到N-(2-chlorophenyl)-2-(2-(4-chlorophenyl)hydrazono)-2-(pyrrolidin-1-yl)acetamide
  参考文献：
  名称：

  Synthesis and characterization of novel 1,2,4-triazine derivatives with antiproliferative activity

  摘要：

  A series of novel small molecules with a 1,2,4-triazine scaffold was obtained according to a recently published and highly efficient synthetic route. Screening for antiproliferative and cytotoxic activity revealed distinct anticancer effects against the human leukemia cell line K-562 combined with a remarkable low cytotoxicity. All compounds were in agreement with the 'rule-of-five' claims by Lipinski and calculated log P(calc) values were experimentally confirmed (log P(exp)). For the most active compounds, in vitro serum albumin binding was investigated and structure-activity relationships were established. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.053