N-(1-(3-nitrophenyl)-3-tert-butyl-5-pyrazolyl)-N'-(2,3-dichlorophenyl)urea | 227622-99-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(1-(3-nitrophenyl)-3-tert-butyl-5-pyrazolyl)-N'-(2,3-dichlorophenyl)urea
• 英文别名: 1-[5-tert-Butyl-2-(3-nitro-phenyl)-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea；1-[5-tert-butyl-2-(3-nitrophenyl)pyrazol-3-yl]-3-(2,3-dichlorophenyl)urea
• CAS: 227622-99-3
• 化学式: C₂₀H₁₉Cl₂N₅O₃
• 分子量: 448.309
• InChiKey: KXQRNZIJVGMDMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(1-(3-nitrophenyl)-3-tert-butyl-5-pyrazolyl)-N'-(2,3-dichlorophenyl)urea 在 吡啶 、 铁粉 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 反应 18.5h， 生成 N-(3-{3-tert-Butyl-5-[3-(2,3-dichloro-phenyl)-ureido]-pyrazol-1-yl}-phenyl)-acetamide
  参考文献：
  名称：

  1-Phenyl-5-pyrazolyl ureas: potent and selective p38 kinase inhibitors

  摘要：

  Inhibitors of the MAP kinase p38 are potentially useful for the treatment of arthritis and osteoporosis. Several 2,3-dichlorophenyl ureas were identified as small-molecule inhibitors of p38 by a combinatorial chemistry effort. Optimization for cellular potency led to the discovery of a new class of potent and selective p38 kinase inhibitors, exemplified by the 1-phenyl-5-pyrazolyl urea 7 (IC50 = 13 nM). (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00272-9
• 作为产物：
  描述：

  新戊酰基乙腈 在 溶剂黄146 作用下， 以 乙醇 、 甲苯 为溶剂， 生成 N-(1-(3-nitrophenyl)-3-tert-butyl-5-pyrazolyl)-N'-(2,3-dichlorophenyl)urea
  参考文献：
  名称：

  1-Phenyl-5-pyrazolyl ureas: potent and selective p38 kinase inhibitors

  摘要：

  Inhibitors of the MAP kinase p38 are potentially useful for the treatment of arthritis and osteoporosis. Several 2,3-dichlorophenyl ureas were identified as small-molecule inhibitors of p38 by a combinatorial chemistry effort. Optimization for cellular potency led to the discovery of a new class of potent and selective p38 kinase inhibitors, exemplified by the 1-phenyl-5-pyrazolyl urea 7 (IC50 = 13 nM). (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00272-9

文献信息

• INHIBITION OF RAF KINASE USING ARYL AND HETEROARYL SUBSTITUTED HETEROCYCLIC UREAS
  申请人：Bayer Pharmaceuticals Corp.

  公开号：EP1056725B1

  公开（公告）日：2006-06-07
• 1-Phenyl-5-pyrazolyl ureas: potent and selective p38 kinase inhibitors
  作者：Jacques Dumas、Holia Hatoum-Mokdad、Robert Sibley、Bernd Riedl、William J Scott、Mary Katherine Monahan、Timothy B Lowinger、Catherine Brennan、Reina Natero、Tiffany Turner、Jeffrey S Johnson、Robert Schoenleber、Ajay Bhargava、Scott M Wilhelm、Timothy J Housley、Gerald E Ranges、Alka Shrikhande

  DOI：10.1016/s0960-894x(00)00272-9

  日期：2000.9

  Inhibitors of the MAP kinase p38 are potentially useful for the treatment of arthritis and osteoporosis. Several 2,3-dichlorophenyl ureas were identified as small-molecule inhibitors of p38 by a combinatorial chemistry effort. Optimization for cellular potency led to the discovery of a new class of potent and selective p38 kinase inhibitors, exemplified by the 1-phenyl-5-pyrazolyl urea 7 (IC50 = 13 nM). (C) 2000 Elsevier Science Ltd. All rights reserved.