N1-(2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide | 1285539-13-0

• 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: N1-(2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
• 英文别名: 5-methyl-3-N,3-N-bis(2-methylpropyl)-1-N-[[2-(tetrazol-1-yl)phenyl]methyl]benzene-1,3-dicarboxamide
• CAS: 1285539-13-0
• 化学式: C₂₅H₃₂N₆O₂
• 分子量: 448.568
• InChiKey: ZEFMCROMDNBSOE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  33
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  93
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  二异丁胺 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 生成 N1-(2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
  参考文献：
  名称：

  Design, synthesis and SAR of a series of 1,3,5-trisubstituted benzenes as thrombin inhibitors

  摘要：

  A novel 1,3,5-trisubstituted benzamide thrombin inhibitor template was designed via hybridization of a known aminopyridinoneacetamide and a known 1,3,5-trisubstituted phenyl ether. Optimization of this lead afforded a novel potent series of biaryl 1,3,5-trisubstituted benzenes with excellent functional anticoagulant potency. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.105

文献信息

• Design, synthesis and SAR of a series of 1,3,5-trisubstituted benzenes as thrombin inhibitors
  作者：Richard C.A. Isaacs、Christina L. Newton、Kellie J. Cutrona、Swati P. Mercer、Linda S. Payne、Kenneth J. Stauffer、Peter D. Williams、Jacquelynn J. Cook、Julie A. Krueger、S. Dale Lewis、Bobby J. Lucas、Elizabeth A. Lyle、Joseph J. Lynch、Daniel R. McMasters、Adel M. Naylor-Olsen、Maria T. Michener、Audrey A. Wallace

  DOI：10.1016/j.bmcl.2010.12.105

  日期：2011.3

  A novel 1,3,5-trisubstituted benzamide thrombin inhibitor template was designed via hybridization of a known aminopyridinoneacetamide and a known 1,3,5-trisubstituted phenyl ether. Optimization of this lead afforded a novel potent series of biaryl 1,3,5-trisubstituted benzenes with excellent functional anticoagulant potency. (C) 2010 Elsevier Ltd. All rights reserved.