N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide | 1345714-31-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide
• CAS: 1345714-31-9
• 化学式: C₂₄H₂₆F₄N₄O₃S
• 分子量: 526.555
• InChiKey: UATKNSLTWCCYOI-HNNXBMFYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  36
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  ethyl 5-amino-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylate 在 lithium hydroxide monohydrate 、 sodium hydride 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide
  参考文献：
  名称：

  Discovery of pyrazoles as novel FPR1 antagonists

  摘要：

  A series of pyrazole inhibitors of the human FPR1 receptor have been identified from high throughput screening. The compounds demonstrate potent inhibition in human neutrophils and attractive physicochemical and in vitro DMPK profiles to be of further interest. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.085

文献信息

• Discovery of pyrazoles as novel FPR1 antagonists
  作者：Andrew D. Morley、Andrew Cook、Sarah King、Bryan Roberts、Sarah Lever、Richard Weaver、Cathy MacDonald、John Unitt、Malbinder Fagura、Tim Phillips、Richard Lewis、Mark Wenlock

  DOI：10.1016/j.bmcl.2011.08.085

  日期：2011.11

  A series of pyrazole inhibitors of the human FPR1 receptor have been identified from high throughput screening. The compounds demonstrate potent inhibition in human neutrophils and attractive physicochemical and in vitro DMPK profiles to be of further interest. (C) 2011 Elsevier Ltd. All rights reserved.