5-[[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole | 1229806-25-0

• 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: 5-[[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
• CAS: 1229806-25-0
• 化学式: C₂₇H₃₀F₃N₅O
• 分子量: 497.563
• InChiKey: YINMOVMVQPJVPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  36
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  79.5
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-(((4'-(2-(4-(2,2-dimethylbutyl)-1-trityl-1H-imidazol-2-yl)ethyl)-[1,1'-biphenyl]-2-yl)oxy)methyl)-3-(trifluoromethyl)-1H-1,2,4-triazole 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 5-[[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
  参考文献：
  名称：

  Synthesis and SAR of heterocyclic carboxylic acid isosteres based on 2-biarylethylimidazole as bombesin receptor subtype-3 (BRS-3) agonists for the treatment of obesity

  摘要：

  SAR around non-peptidic potent bombesin receptor subtype-3 (BRS-3) agonist lead 2 is presented. Attempts to replace the carboxylic acid with heterocyclic isosteres to improve oral bioavailability and brain penetration are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.028

文献信息

• Synthesis and SAR of heterocyclic carboxylic acid isosteres based on 2-biarylethylimidazole as bombesin receptor subtype-3 (BRS-3) agonists for the treatment of obesity
  作者：Mark Hadden、Allan Goodman、Cheng Guo、Peter R. Guzzo、Alan J. Henderson、Kevin Pattamana、Megan Ruenz、Bruce J. Sargent、Brian Swenson、Larry Yet、Jian Liu、Shuwen He、Iyassu K. Sebhat、Linus S. Lin、Constantin Tamvakopoulos、Qianping Peng、Yanqing Kan、Oksana Palyha、Theresa M. Kelly、Xiao-Ming Guan、Joseph M. Metzger、Marc L. Reitman、Ravi P. Nargund

  DOI：10.1016/j.bmcl.2010.03.028

  日期：2010.5

  SAR around non-peptidic potent bombesin receptor subtype-3 (BRS-3) agonist lead 2 is presented. Attempts to replace the carboxylic acid with heterocyclic isosteres to improve oral bioavailability and brain penetration are described. (C) 2010 Elsevier Ltd. All rights reserved.