1-(2,5-Difluoro-phenyl)-2-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-ethanone | 908837-12-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2,5-Difluoro-phenyl)-2-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-ethanone
• CAS: 908837-12-7
• 化学式: C₁₇H₁₅F₂N₃O
• 分子量: 315.322
• InChiKey: TWJRPEVNUCSJFP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.56
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  47.26
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(2,5-Difluoro-phenyl)-2-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-ethanone 在 一水合肼 作用下， 以 乙醇 、 水 为溶剂， 反应 1.5h， 生成 Pyrazole 79
  参考文献：
  名称：

  Structure–activity relationships of triazolopyridine oxazole p38 inhibitors: Identification of candidates for clinical development

  摘要：

  The synthesis, structure-activity relationship, in vivo activity, and metabolic profile for a series of triazolopyridine-oxazole based p38 inhibitors are described. The deficiencies of the lead structure in the series, CP-808844, were overcome by changes to the C4 aryl group and the triazole side-chain culminating in the identification of several potential clinical candidates. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.056
• 作为产物：
  描述：

  3-异丙基[1,2,4]三唑并[4,3-a]吡啶-6-甲醛 、 在 potassium tert-butylate 作用下， 以 四氢呋喃 、 异丙醇 为溶剂， 反应 0.75h， 以39%的产率得到1-(2,5-Difluoro-phenyl)-2-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-ethanone
  参考文献：
  名称：

  Structure–activity relationships of triazolopyridine oxazole p38 inhibitors: Identification of candidates for clinical development

  摘要：

  The synthesis, structure-activity relationship, in vivo activity, and metabolic profile for a series of triazolopyridine-oxazole based p38 inhibitors are described. The deficiencies of the lead structure in the series, CP-808844, were overcome by changes to the C4 aryl group and the triazole side-chain culminating in the identification of several potential clinical candidates. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.056