1H-四唑,5-[4-[5-[4-[(6,6,6-三氟己基)氧代]苯基]-2H-四唑-2-基]丁基]- | 138630-98-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1H-四唑,5-[4-[5-[4-[(6,6,6-三氟己基)氧代]苯基]-2H-四唑-2-基]丁基]-
• 英文名称: 2-<4-(1H-tetrazol-5-yl)butyl>-5-<4-<(6,6,6-trifluorohexyl)oxy>phenyl>-2H-tetrazole
• 英文别名: 2-[4-(2H-tetrazol-5-yl)butyl]-5-[4-(6,6,6-trifluorohexoxy)phenyl]tetrazole
• CAS: 138630-98-5
• 化学式: C₁₈H₂₃F₃N₈O
• 分子量: 424.429
• InChiKey: TYMZEBFDBUEXLV-UHFFFAOYSA-N

物化性质

• 沸点：
  587.8±60.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  30
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  5-溴戊腈 在 三正丁基叠氮化锡 、 碳酸氢钠 、 potassium carbonate 、 potassium iodide 作用下， 以 乙二醇二乙醚 、 丁酮 为溶剂， 反应 72.0h， 生成 1H-四唑,5-[4-[5-[4-[(6,6,6-三氟己基)氧代]苯基]-2H-四唑-2-基]丁基]-
  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