喹啉,2-[[[3-[2-[4-(1H-四唑-5-基)丁基]-2H-四唑-5-基]苯基]甲基]硫代]- | 138631-30-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 喹啉,2-[[[3-[2-[4-(1H-四唑-5-基)丁基]-2H-四唑-5-基]苯基]甲基]硫代]-
• 英文名称: 2-<<<3-<2-<4-(2H-tetrazol-5-yl)butyl>-2H-tetrazol-5-yl>phenyl>methyl>thio>quinoline
• 英文别名: 2-[[3-[2-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]phenyl]methylsulfanyl]quinoline
• CAS: 138631-30-8
• 化学式: C₂₂H₂₁N₉S
• 分子量: 443.535
• InChiKey: BXEWUXUWTWKVRY-UHFFFAOYSA-N

物化性质

• 沸点：
  747.5±70.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  136
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5-溴戊腈 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 22.0h， 生成 喹啉,2-[[[3-[2-[4-(1H-四唑-5-基)丁基]-2H-四唑-5-基]苯基]甲基]硫代]-
  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