methyl 3-methyl-4-(1H-1,2,4-triazol-1-yl)benzoate | 167626-45-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: methyl 3-methyl-4-(1H-1,2,4-triazol-1-yl)benzoate
• CAS: 167626-45-1
• 化学式: C₁₁H₁₁N₃O₂
• 分子量: 217.227
• InChiKey: HLOIAICHWCTIJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  57.01
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl 3-methyl-4-(1H-1,2,4-triazol-1-yl)benzoate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 [3-Methyl-4-(1,2,4-triazol-1-yl)phenyl]methanol
  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：

  1H-1,2,4-三唑 、 3-甲基-4-氟苯甲酸甲酯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 methyl 3-methyl-4-(1H-1,2,4-triazol-1-yl)benzoate
  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