1-(3-(tert-butyl)-1-(3-cyanophenyl)-1H-pyrazol-5-yl)-3-phenylurea | 1206191-69-6

• 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-(3-(tert-butyl)-1-(3-cyanophenyl)-1H-pyrazol-5-yl)-3-phenylurea
• CAS: 1206191-69-6
• 化学式: C₂₁H₂₁N₅O
• 分子量: 359.431
• InChiKey: UOZYRDUAQUCHJM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.69
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  82.74
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  3-(5-amino-3-(tert-butyl)-1H-pyrazol-1-yl)benzonitrile 、 异氰酸苯酯 以 二氯甲烷 为溶剂， 生成 1-(3-(tert-butyl)-1-(3-cyanophenyl)-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