tert-butyl 4-(4-(pyridin-4-yl)-3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-5-yl)piperidine-1-carboxylate | 1228148-94-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: tert-butyl 4-(4-(pyridin-4-yl)-3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-5-yl)piperidine-1-carboxylate
• CAS: 1228148-94-4
• 化学式: C₂₅H₂₇F₃N₄O₂
• 分子量: 472.51
• InChiKey: RZDLNYGYVAVZTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.27
• 重原子数：
  34.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  71.11
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(4-(pyridin-4-yl)-3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-5-yl)piperidine-1-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 5-(4-piperidyl)-4-(pyridin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole
  参考文献：
  名称：

  Identification of SD-0006, a potent diaryl pyrazole inhibitor of p38 MAP kinase

  摘要：

  Starting from an initial HTS screening lead, a novel series of C(5)-substituted diaryl pyrazoles were developed that showed potent inhibition of p38 alpha kinase. Key to this outcome was the switch from a pyridyl to pyrimidine at the C(4)-position leading to analogs that were potent in human whole blood based cell assay as well as in a number of animal efficacy models for rheumatoid arthritis. Ultimately, we identified a clinical candidate from this substrate; SD-0006. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.047
• 作为产物：
  描述：

  在 溶剂黄146 、 肼 作用下， 生成 tert-butyl 4-(4-(pyridin-4-yl)-3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-5-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  Identification of SD-0006, a potent diaryl pyrazole inhibitor of p38 MAP kinase

  摘要：

  Starting from an initial HTS screening lead, a novel series of C(5)-substituted diaryl pyrazoles were developed that showed potent inhibition of p38 alpha kinase. Key to this outcome was the switch from a pyridyl to pyrimidine at the C(4)-position leading to analogs that were potent in human whole blood based cell assay as well as in a number of animal efficacy models for rheumatoid arthritis. Ultimately, we identified a clinical candidate from this substrate; SD-0006. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.047