4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-2-methylpropyl)amino)-2-chlorobenzonitrile | 1165822-75-2

• 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: 4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-2-methylpropyl)amino)-2-chlorobenzonitrile
• 英文别名: 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile
• CAS: 1165822-75-2
• 化学式: C₂₂H₂₃Cl₂N₅
• 分子量: 428.364
• InChiKey: YFYSNKVPRDMXJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  57.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (S)-2-chloro-4-((1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-2-methylpropyl)amino)benzonitrile 、 2-氯苄溴 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 以53%的产率得到4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-2-methylpropyl)amino)-2-chlorobenzonitrile
  参考文献：
  名称：

  Synthesis and SAR of amino acid-derived heterocyclic progesterone receptor full and partial agonists

  摘要：

  Two classes of amino acid-derived heterocyclic progesterone receptor ligands were developed to address the metabolic issues posed by the dimethyl amide functionality of the lead compound (1). The tetrazole-derived ligands behaved as potent partial agonists, while the 1,2,4-triazole ligands behaved as potent full agonists. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.146

文献信息

• Synthesis and SAR of amino acid-derived heterocyclic progesterone receptor full and partial agonists
  作者：Marlys Hammond、Jaclyn R. Patterson、Sharada Manns、Tram H. Hoang、David G. Washburn、Walter Trizna、Lindsay Glace、Eugene T. Grygielko、Rakesh Nagilla、Melanie Nord、Harvey E. Fries、Douglas J. Minick、Nicholas J. Laping、Jeffrey D. Bray、Scott K. Thompson

  DOI：10.1016/j.bmcl.2009.03.146

  日期：2009.5

  Two classes of amino acid-derived heterocyclic progesterone receptor ligands were developed to address the metabolic issues posed by the dimethyl amide functionality of the lead compound (1). The tetrazole-derived ligands behaved as potent partial agonists, while the 1,2,4-triazole ligands behaved as potent full agonists. (C) 2009 Elsevier Ltd. All rights reserved.