1-(1-(3-(aminomethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea | 1206191-70-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(1-(3-(aminomethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
• 英文别名: 1-[2-[3-(aminomethyl)phenyl]-5-tert-butylpyrazol-3-yl]-3-phenylurea
• CAS: 1206191-70-9
• 化学式: C₂₁H₂₅N₅O
• 分子量: 363.462
• InChiKey: AIWBCPDAEZSRIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  85
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(1-(3-(aminomethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea 、 cis-1,2,3,6-tetrahydrophthalic anhydride 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Enhanced selectivity profile of pyrazole-urea based DFG-out p38α inhibitors

  摘要：

  By targeting an extended region of the conventional 'DFG-out' pocket of p38 alpha, while minimizing interactions with the specificity pocket and eliminating interactions with the adenine binding site, we are able to design and synthesize a number of pyrazole-urea based DFG-out p38 alpha inhibitors with good potencies, and excellent selectivity. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.073
• 作为产物：
  描述：

  1-(3-(tert-butyl)-1-(3-cyanophenyl)-1H-pyrazol-5-yl)-3-phenylurea 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 1-(1-(3-(aminomethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
  参考文献：
  名称：

  Enhanced selectivity profile of pyrazole-urea based DFG-out p38α inhibitors

  摘要：

  By targeting an extended region of the conventional 'DFG-out' pocket of p38 alpha, while minimizing interactions with the specificity pocket and eliminating interactions with the adenine binding site, we are able to design and synthesize a number of pyrazole-urea based DFG-out p38 alpha inhibitors with good potencies, and excellent selectivity. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.073

文献信息

• Enhanced selectivity profile of pyrazole-urea based DFG-out p38α inhibitors
  作者：Hu Liu、Cyrille Kuhn、Frederic Feru、Suzanne L. Jacques、Gayatri D. Deshmukh、Ping Ye、Glen R. Rennie、Theresa Johnson、Steven Kazmirski、Simon Low、Rocco Coli、Yuan-hua Ding、Alan C. Cheng、Haile Tecle、Jessie M. English、Robert Stanton、Joe C. Wu

  DOI：10.1016/j.bmcl.2010.06.073

  日期：2010.8

  By targeting an extended region of the conventional 'DFG-out' pocket of p38 alpha, while minimizing interactions with the specificity pocket and eliminating interactions with the adenine binding site, we are able to design and synthesize a number of pyrazole-urea based DFG-out p38 alpha inhibitors with good potencies, and excellent selectivity. (c) 2010 Elsevier Ltd. All rights reserved.