3-(tert-butyl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridine | 1375801-99-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并吡啶类
• 英文名称: 3-(tert-butyl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridine
• CAS: 1375801-99-2
• 化学式: C₁₀H₁₁F₂N₃
• 分子量: 211.214
• InChiKey: GJYHLRIEXAQIOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  30.19
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-(tert-butyl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridine 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 碘 、 caesium carbonate 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 正己烷 为溶剂， 生成 N-环丙基-3-[3-(1,1-二甲基乙基)-6,8-二氟-1,2,4-三唑[4,3-a]吡啶-7-基]-5-氟-4-甲基苯甲酰胺
  参考文献：
  名称：

  Novel triazolopyridylbenzamides as potent and selective p38α inhibitors

  摘要：

  A new class of p38 alpha inhibitors based on a biaryl-triazolopyridine scaffold was investigated. X-ray crystallographic data of the initial lead compound cocrystallised with p38 alpha was crucial in order to uncover a unique binding mode of the inhibitor to the hinge region via a pair of water molecules. Synthesis and SAR was directed towards the improvement of binding affinity, as well as ADME properties for this new class of p38 alpha inhibitors and ultimately afforded compounds showing good in vivo efficacy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.099
• 作为产物：
  描述：

  在 叠氮基三甲基硅烷 、 偶氮二甲酸二乙酯 作用下， 生成 3-(tert-butyl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridine
  参考文献：
  名称：

  Novel triazolopyridylbenzamides as potent and selective p38α inhibitors

  摘要：

  A new class of p38 alpha inhibitors based on a biaryl-triazolopyridine scaffold was investigated. X-ray crystallographic data of the initial lead compound cocrystallised with p38 alpha was crucial in order to uncover a unique binding mode of the inhibitor to the hinge region via a pair of water molecules. Synthesis and SAR was directed towards the improvement of binding affinity, as well as ADME properties for this new class of p38 alpha inhibitors and ultimately afforded compounds showing good in vivo efficacy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.099