1-Hexyl-4-phenyl-1,4-dihydro-tetrazol-5-one | 233604-14-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-Hexyl-4-phenyl-1,4-dihydro-tetrazol-5-one
• 英文别名: 1-Hexyl-4-phenyltetrazol-5-one
• CAS: 233604-14-3
• 化学式: C₁₃H₁₈N₄O
• 分子量: 246.312
• InChiKey: JTFZAUQCWSDKCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  48.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-Hexyl-4-phenyl-1,4-dihydro-tetrazol-5-one 在 氯磺酸 作用下， 生成 4-(4-Hexyl-5-oxo-4,5-dihydro-tetrazol-1-yl)-benzenesulfonyl chloride
  参考文献：
  名称：

  L-770,644: A potent and selective human β3 adrenergic receptor agonist with improved oral bioavailability

  摘要：

  L-770,644 (9c) is a potent and selective agonist of the human pg adrenergic receptor (EC50 = 13 nM). It shows good oral bioavailability in both dogs and rats (%F = 27), and is a full agonist for glycerolemia in the rhesus monkey (ED50 = 0.21 mg/kg). Based on its desirable in vitro and in vivo properties, L-770,644 was chosen for further preclinical evaluation. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00182-1
• 作为产物：
  描述：

  1-苯基-1,4-二氢-5H-四唑-5-酮 、 1-碘己烷 在 氢氧化钾 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-Hexyl-4-phenyl-1,4-dihydro-tetrazol-5-one
  参考文献：
  名称：

  L-770,644: A potent and selective human β3 adrenergic receptor agonist with improved oral bioavailability

  摘要：

  L-770,644 (9c) is a potent and selective agonist of the human pg adrenergic receptor (EC50 = 13 nM). It shows good oral bioavailability in both dogs and rats (%F = 27), and is a full agonist for glycerolemia in the rhesus monkey (ED50 = 0.21 mg/kg). Based on its desirable in vitro and in vivo properties, L-770,644 was chosen for further preclinical evaluation. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00182-1