tert-butyl (7R)-7-(3,4-dichlorophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-yl)-7H-pyrazolo[1,5-a]pyrimidine-4-carboxylate | 1431139-98-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: tert-butyl (7R)-7-(3,4-dichlorophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-yl)-7H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
• CAS: 1431139-98-8
• 化学式: C₂₀H₂₀Cl₂N₆O₂
• 分子量: 447.324
• InChiKey: NKLLJXJLSIQHEB-QGZVFWFLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  88.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl (7R)-7-(3,4-dichlorophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-yl)-7H-pyrazolo[1,5-a]pyrimidine-4-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (7R)-7-(3,4-dichlorophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
  参考文献：
  名称：

  Triazolo and imidazo dihydropyrazolopyrimidine potassium channel antagonists

  摘要：

  Previously disclosed C6 amido and benzimidazole dihydropyrazolopyrimidines were potent and selective blockers of I-Kur current. Syntheses and SAR for C6 triazolo and imidazo dihydropyrazolopyrimidines series are described. Trifluoromethylcyclohexyl N(1) triazole, compound 51, was identified as a potent and selective K(v)1.5 inhibitor with an acceptable PK and liability profile. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.064
• 作为产物：
  描述：

  在 氯化铵 、 1-羟基苯并三唑 、 溶剂黄146 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 lithium hydroxide 、 肼 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 tert-butyl (7R)-7-(3,4-dichlorophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-yl)-7H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
  参考文献：
  名称：

  Triazolo and imidazo dihydropyrazolopyrimidine potassium channel antagonists

  摘要：

  Previously disclosed C6 amido and benzimidazole dihydropyrazolopyrimidines were potent and selective blockers of I-Kur current. Syntheses and SAR for C6 triazolo and imidazo dihydropyrazolopyrimidines series are described. Trifluoromethylcyclohexyl N(1) triazole, compound 51, was identified as a potent and selective K(v)1.5 inhibitor with an acceptable PK and liability profile. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.064