(4-methyl-1H-pyrazol-1-yl)(piperazin-1-yl)methanone | 1622427-12-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (4-methyl-1H-pyrazol-1-yl)(piperazin-1-yl)methanone
• 英文别名: (4-Methylpyrazol-1-yl)-piperazin-1-ylmethanone
• CAS: 1622427-12-6
• 化学式: C₉H₁₄N₄O
• 分子量: 194.236
• InChiKey: DYVPQGRVEQDBMT-UHFFFAOYSA-N

物化性质

• 沸点：
  348.1±52.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (4-methyl-1H-pyrazol-1-yl)(piperazin-1-yl)methanone 、 溴甲苯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以34%的产率得到(4-benzylpiperazin-1-yl)(4-methyl-1H-pyrazol-1-yl)methanone
  参考文献：
  名称：

  Discovery libraries targeting the major enzyme classes: The serine hydrolases

  摘要：

  Two libraries of modestly reactive ureas containing either electron-deficient acyl anilines or acyl pyrazoles were prepared and are reported as screening libraries for candidate serine hydrolase inhibitors. Within each library is a small but powerful subset of compounds that serve as a chemotype fragment screening library capable of subsequent structural diversification. Elaboration of the pyrazole-based ureas provided remarkably potent irreversible inhibitors of fatty acid amide hydrolase (FAAH, apparent Ki=100-200 pM) complementary to those previously disclosed enlisting electron-deficient aniline-based ureas.

  DOI：

  10.1016/j.bmcl.2014.06.063
• 作为产物：
  描述：

  4-Methylpyrazole-1-carbonyl chloride 在 盐酸 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 18.0h， 生成 (4-methyl-1H-pyrazol-1-yl)(piperazin-1-yl)methanone
  参考文献：
  名称：

  Discovery libraries targeting the major enzyme classes: The serine hydrolases

  摘要：

  Two libraries of modestly reactive ureas containing either electron-deficient acyl anilines or acyl pyrazoles were prepared and are reported as screening libraries for candidate serine hydrolase inhibitors. Within each library is a small but powerful subset of compounds that serve as a chemotype fragment screening library capable of subsequent structural diversification. Elaboration of the pyrazole-based ureas provided remarkably potent irreversible inhibitors of fatty acid amide hydrolase (FAAH, apparent Ki=100-200 pM) complementary to those previously disclosed enlisting electron-deficient aniline-based ureas.

  DOI：

  10.1016/j.bmcl.2014.06.063