N-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-bromoethoxy)phenyl)acetamide | 1190953-82-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-bromoethoxy)phenyl)acetamide
• CAS: 1190953-82-2
• 化学式: C₁₄H₁₅Br₂N₃O₂
• 分子量: 417.1
• InChiKey: QCHQPFCCIWJZTF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.58
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  56.15
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  哌啶 、 N-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-bromoethoxy)phenyl)acetamide 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-[3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-(2-piperidin-1-yl-ethoxy)-phenyl]-acetamide
  参考文献：
  名称：

  Solubilized phenyl-pyrazole ureas as potent, selective 5-HT2A inverse-agonists and their application as antiplatelet agents

  摘要：

  Potent 5-HT2A inverse-agonists containing phenyl-pyrazole ureas with an amino side chain were identified. Optimization of this series resulted in selective compounds that proved effective in modulating 5HT-induced amplification of ADP-stimulated human platelet aggregation. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.073
• 作为产物：
  描述：

  N-溴代丁二酰亚胺(NBS) 、 N-[4-(2-bromo-ethoxy)-3-(2-methyl-2H-pyrazol-3-yl)-phenyl]-acetamide 以 N,N-二甲基乙酰胺 为溶剂， 反应 2.0h， 以93%的产率得到N-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-bromoethoxy)phenyl)acetamide
  参考文献：
  名称：

  Solubilized phenyl-pyrazole ureas as potent, selective 5-HT2A inverse-agonists and their application as antiplatelet agents

  摘要：

  Potent 5-HT2A inverse-agonists containing phenyl-pyrazole ureas with an amino side chain were identified. Optimization of this series resulted in selective compounds that proved effective in modulating 5HT-induced amplification of ADP-stimulated human platelet aggregation. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.073