(S)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)picolinamide | 1007845-89-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: (S)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)picolinamide
• 英文别名: N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide
• CAS: 1007845-89-7
• 化学式: C₃₆H₃₃N₇O₂
• 分子量: 595.704
• InChiKey: IGKUMQFCTUJDCR-XIFFEERXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  45
• 可旋转键数：
  11
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  114
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-吡啶甲酸 、 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)picolinamide
  参考文献：
  名称：

  Trisubstituted 1,2,4-triazoles as ligands for the ghrelin receptor: On the significance of the orientation and substitution at position 3

  摘要：

  The synthesis and structure-activity relationships concerning 3,4,5-trisubstituted 1,2,4-triazoles as ghrelin receptor ligands are described. The importance of the starting aminoacid material as well as its configuration was explored and the (D) Trp residue was found to lead to the best agonist or antagonist compounds. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.113

文献信息

• Trisubstituted 1,2,4-triazoles as ligands for the ghrelin receptor: On the significance of the orientation and substitution at position 3
  作者：Aline Moulin、Luc Demange、Joanne Ryan、Céline M’Kadmi、Jean-Claude Galleyrand、Jean Martinez、Jean-Alain Fehrentz

  DOI：10.1016/j.bmcl.2007.10.113

  日期：2008.1

  The synthesis and structure-activity relationships concerning 3,4,5-trisubstituted 1,2,4-triazoles as ghrelin receptor ligands are described. The importance of the starting aminoacid material as well as its configuration was explored and the (D) Trp residue was found to lead to the best agonist or antagonist compounds. (C) 2007 Elsevier Ltd. All rights reserved.