2-((1-(2-chlorophenyl)-1H-pyrazol-5-yl)oxy)aniline | 1039053-28-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-((1-(2-chlorophenyl)-1H-pyrazol-5-yl)oxy)aniline
• CAS: 1039053-28-5
• 化学式: C₁₅H₁₂ClN₃O
• 分子量: 285.733
• InChiKey: HKXCMUVXGCMVRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.07
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-((1-(2-chlorophenyl)-1H-pyrazol-5-yl)oxy)aniline 、 4-三氟甲氧基苯基异氰酸酯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以16%的产率得到1-{2-[2-(2-chloro-phenyl)-2H-pyrazol-3-yloxy]-phenyl}-3-(4-trifluoromethoxy-phenyl)-urea
  参考文献：
  名称：

  P2Y1 receptor antagonists as novel antithrombotic agents

  摘要：

  The P2Y(1) and P2Y(12) purinergic receptors are responsible for mediating adenosine diphosphate (ADP) dependent platelet aggregation. Evidence from P2Y(1) knockout studies as well as from nucleotide-based small molecule P2Y(1) antagonists has suggested that the antagonism of this receptor may offer a novel and effective method for the treatment of thrombotic disorders. Herein, we report the identification and optimization of a series of non-nucleotide P2Y(1) antagonists that are potent and orally bioavailable. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.028
• 作为产物：
  描述：

  在 铁粉 、 氯化铵 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以62%的产率得到2-((1-(2-chlorophenyl)-1H-pyrazol-5-yl)oxy)aniline
  参考文献：
  名称：

  P2Y1 receptor antagonists as novel antithrombotic agents

  摘要：

  The P2Y(1) and P2Y(12) purinergic receptors are responsible for mediating adenosine diphosphate (ADP) dependent platelet aggregation. Evidence from P2Y(1) knockout studies as well as from nucleotide-based small molecule P2Y(1) antagonists has suggested that the antagonism of this receptor may offer a novel and effective method for the treatment of thrombotic disorders. Herein, we report the identification and optimization of a series of non-nucleotide P2Y(1) antagonists that are potent and orally bioavailable. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.028