4-三氟甲基-1H-吡唑-3-胺 | 1056139-87-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-三氟甲基-1H-吡唑-3-胺
• 中文别名: 4-(三氟甲基)-5-氨基-1H-吡唑
• 英文名称: 4-(trifluoromethyl)-1H-Pyrazol-3-amine
• 英文别名: 4-(trifluoromethyl)-1H-pyrazol-5-amine
• CAS: 1056139-87-7
• 化学式: C₄H₄F₃N₃
• 分子量: 151.091
• InChiKey: KBVOILKOLGWPBG-UHFFFAOYSA-N

物化性质

• 沸点：
  284 ºC
• 密度：
  1.561
• 闪点：
  125 ºC

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  54.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1,3-二甲基脲嘧啶 、 4-三氟甲基-1H-吡唑-3-胺 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 2.0h， 生成 2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5(4H)-one
  参考文献：
  名称：

  Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration

  摘要：

  The SAR of a series of brain penetrant, trisubstituted thiophene based JNK inhibitors with improved pharmacokinetic properties is described. These compounds were designed based on information derived from metabolite identification studies which led to compounds such as 42 with lower clearance, greater brain exposure and longer half life compared to earlier analogs. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.100

文献信息

• Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration
  作者：Simeon Bowers、Anh P. Truong、R. Jeffrey Neitz、Roy K. Hom、Jennifer M. Sealy、Gary D. Probst、David Quincy、Brian Peterson、Wayman Chan、Robert A. Galemmo、Andrei W. Konradi、Hing L. Sham、Gergely Tóth、Hu Pan、May Lin、Nanhua Yao、Dean R. Artis、Heather Zhang、Linda Chen、Mark Dryer、Bhushan Samant、Wes Zmolek、Karina Wong、Colin Lorentzen、Erich Goldbach、George Tonn、Kevin P. Quinn、John-Michael Sauer、Sarah Wright、Kyle Powell、Lany Ruslim、Zhao Ren、Frédérique Bard、Ted A. Yednock、Irene Griswold-Prenner

  DOI：10.1016/j.bmcl.2011.06.100

  日期：2011.9

  The SAR of a series of brain penetrant, trisubstituted thiophene based JNK inhibitors with improved pharmacokinetic properties is described. These compounds were designed based on information derived from metabolite identification studies which led to compounds such as 42 with lower clearance, greater brain exposure and longer half life compared to earlier analogs. (C) 2011 Elsevier Ltd. All rights reserved.