2-[3-(2H-Tetrazol-5-yl)-benzylsulfanyl]-quinoline | 138631-32-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[3-(2H-Tetrazol-5-yl)-benzylsulfanyl]-quinoline
• 英文别名: 2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]quinoline
• CAS: 138631-32-0
• 化学式: C₁₇H₁₃N₅S
• 分子量: 319.39
• InChiKey: DSHXRNMMNZUEOZ-UHFFFAOYSA-N

物化性质

• 沸点：
  592.1±60.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  23
• 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：
  92.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-[3-(2H-Tetrazol-5-yl)-benzylsulfanyl]-quinoline 在 盐酸 、 sodium hydroxide 、 potassium carbonate 、 caesium carbonate 、 potassium iodide 作用下， 以 四氢呋喃 、 甲醇 、 丁酮 为溶剂， 反应 24.0h， 生成 2-<<5-<3-<(2-quinolinylthio)methyl>phenyl>-2H-tetrazol-2-yl>methyl>benzoic acid
  参考文献：
  名称：

  Development of a series of phenyltetrazole leukotriene D4(LTD4) receptor antagonists

  摘要：

  A hypothetical model for receptor binding of leukotriene D4 (LTD4) was deduced from conformational analysis of LTD4 and from the structure-activity relationships (SAR) of known LTD4 receptor antagonists. A new structural series of LTD4 receptor antagonists exemplified by 5-[4-(4-phenylbutoxy)phenyl]-2-[4-(tetrazol-5-yl)butyl]-2H-tetrazole was designed in which a phenyltetrazole moiety was incorporated as a receptor binding equivalent of the triene unit of LTD4. A number of these phenyltetrazoles were prepared and found to possess LTD4 receptor antagonist activity. The structure-activity relationship (SAR) of this series is described.

  DOI：

  10.1021/jm00085a004
• 作为产物：
  描述：

  3-氰基苄基溴 在 sodium azide 、 三乙胺氢溴酸盐 、 potassium carbonate 、 potassium iodide 作用下， 以 丁酮 为溶剂， 反应 12.0h， 生成 2-[3-(2H-Tetrazol-5-yl)-benzylsulfanyl]-quinoline
  参考文献：
  名称：

  Development of a series of phenyltetrazole leukotriene D4(LTD4) receptor antagonists

  摘要：

  A hypothetical model for receptor binding of leukotriene D4 (LTD4) was deduced from conformational analysis of LTD4 and from the structure-activity relationships (SAR) of known LTD4 receptor antagonists. A new structural series of LTD4 receptor antagonists exemplified by 5-[4-(4-phenylbutoxy)phenyl]-2-[4-(tetrazol-5-yl)butyl]-2H-tetrazole was designed in which a phenyltetrazole moiety was incorporated as a receptor binding equivalent of the triene unit of LTD4. A number of these phenyltetrazoles were prepared and found to possess LTD4 receptor antagonist activity. The structure-activity relationship (SAR) of this series is described.

  DOI：

  10.1021/jm00085a004