1-(2,3-Dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea | 897341-50-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(2,3-Dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea
• CAS: 897341-50-3
• 化学式: C₁₃H₁₁Cl₂N₃S
• 分子量: 312.222
• InChiKey: SZSSRCXOVBJWCE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  69
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(2,3-Dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea 在 三乙胺 、 mercury dichloride 、 肼 作用下， 生成 C₁₃H₁₃Cl₂N₅
  参考文献：
  名称：

  Synthesis and in vitro activity of 1-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-5-amine and 4-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4H-1,2,4-triazol-3-amine P2X7 antagonists

  摘要：

  A novel series of aminotriazole-based P2X(7) antagonists was synthesized, and their structure-activity relationships (SAR) were investigated for activity at both human and rat P2X7 receptors. Most compounds showed greater potency at the human receptor although several analogs were discovered with potent activity (pIC(50) >= 7.5) at both human and rat P2X7. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.095
• 作为产物：
  描述：

  3-氨甲基吡啶 、 2,3-二氯苯基硫代异氰酸酯 以 四氢呋喃 为溶剂， 反应 1.0h， 生成 1-(2,3-Dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea
  参考文献：
  名称：

  Synthesis and in vitro activity of 1-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-5-amine and 4-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4H-1,2,4-triazol-3-amine P2X7 antagonists

  摘要：

  A novel series of aminotriazole-based P2X(7) antagonists was synthesized, and their structure-activity relationships (SAR) were investigated for activity at both human and rat P2X7 receptors. Most compounds showed greater potency at the human receptor although several analogs were discovered with potent activity (pIC(50) >= 7.5) at both human and rat P2X7. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.095