1-[4-(Bromomethyl)-2-methylphenyl]-1,2,4-triazole | 1001055-71-5

• 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-[4-(Bromomethyl)-2-methylphenyl]-1,2,4-triazole
• 英文别名: 1-[4-(bromomethyl)-2-methylphenyl]-1,2,4-triazole
• CAS: 1001055-71-5
• 化学式: C₁₀H₁₀BrN₃
• 分子量: 252.113
• InChiKey: PBQHRQUKMPPNET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-[4-(Bromomethyl)-2-methylphenyl]-1,2,4-triazole 、 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Design and synthesis of potent amido- and benzyl-substituted cis-3-amino-4-(2-cyanopyrrolidide)pyrrolidinyl DPP-IV inhibitors

  摘要：

  The cis-3-amino-4-(2-cyanopyrrolidide)-pyrrolidine template has been shown to afford low nanomolar inhibitors of human DPP-IV that exhibit a robust PK/PD profile. An X-ray co-crystal structure of 5 confirmed the proposed mode of binding. The potent single digit DPP-IV inhibitor 53 exhibited a preferred PK/PD profile in preclinical animal models and was selected for additional profiling.

  DOI：

  10.1016/j.bmcl.2007.10.063
• 作为产物：
  描述：

  [3-Methyl-4-(1,2,4-triazol-1-yl)phenyl]methanol 在 四溴化碳 作用下， 以 二氯甲烷 为溶剂， 生成 1-[4-(Bromomethyl)-2-methylphenyl]-1,2,4-triazole
  参考文献：
  名称：

  Design and synthesis of potent amido- and benzyl-substituted cis-3-amino-4-(2-cyanopyrrolidide)pyrrolidinyl DPP-IV inhibitors

  摘要：

  The cis-3-amino-4-(2-cyanopyrrolidide)-pyrrolidine template has been shown to afford low nanomolar inhibitors of human DPP-IV that exhibit a robust PK/PD profile. An X-ray co-crystal structure of 5 confirmed the proposed mode of binding. The potent single digit DPP-IV inhibitor 53 exhibited a preferred PK/PD profile in preclinical animal models and was selected for additional profiling.

  DOI：

  10.1016/j.bmcl.2007.10.063