2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(4-chlorophenyl)acetamide | 351226-96-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(4-chlorophenyl)acetamide
• 英文别名: N-(4-Chlorophenyl)-2-{5H-[1,2,4]triazino[5,6-B]indol-3-ylsulfanyl}acetamide；N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
• CAS: 351226-96-5
• 化学式: C₁₇H₁₂ClN₅OS
• mdl: MFCD01797856
• 分子量: 369.834
• InChiKey: YLMGIEQYKVQQKP-UHFFFAOYSA-N

物化性质

• 熔点：
  273-280 °C(Solv: N,N-dimethylformamide (68-12-2); water (7732-18-5))
• 密度：
  1.55±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  5H-[1,2,4]噻嗪o[5,6-b]吲哚-3-硫醇 、 N-(4-氯苯基)-2-氯乙酰胺 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 16.0h， 以75%的产率得到2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(4-chlorophenyl)acetamide
  参考文献：
  名称：

  Synthesis, antidepressant evaluation and QSAR studies of novel 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(substituted phenyl)acetamides

  摘要：

  In search for novel antidepressants, a series of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(substituted phenyl) acetamides was synthesized and screened for potential antidepressant activity by tail suspension test (TST) in mice. Number of synthesized compounds exhibited impressive antidepressant activity, measured in terms of percentage decrease in immobility duration (% DID). QSAR analysis was also undertaken which correlated three parameters FOSA, PISA, and glob with biological activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.100

文献信息

• Synthesis, antidepressant evaluation and QSAR studies of novel 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(substituted phenyl)acetamides
  作者：Suhas M. Shelke、Sharad H. Bhosale

  DOI：10.1016/j.bmcl.2010.05.100

  日期：2010.8

  In search for novel antidepressants, a series of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(substituted phenyl) acetamides was synthesized and screened for potential antidepressant activity by tail suspension test (TST) in mice. Number of synthesized compounds exhibited impressive antidepressant activity, measured in terms of percentage decrease in immobility duration (% DID). QSAR analysis was also undertaken which correlated three parameters FOSA, PISA, and glob with biological activity. (C) 2010 Elsevier Ltd. All rights reserved.