1-[4-(2-Nitroprop-1-enyl)phenyl]pyrazole | 1276079-03-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[4-(2-Nitroprop-1-enyl)phenyl]pyrazole
• 英文别名: 1-[4-(2-nitroprop-1-enyl)phenyl]pyrazole
• CAS: 1276079-03-8
• 化学式: C₁₂H₁₁N₃O₂
• 分子量: 229.238
• InChiKey: LQGBOQRRLUOBKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[4-(2-Nitroprop-1-enyl)phenyl]pyrazole 在 吡啶 、 碘 、 铁粉 、 溶剂黄146 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 生成 NVS-PI3-1
  参考文献：
  名称：

  Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway

  摘要：

  Using a parallel synthesis approach to target a non-conserved region of the PI3K catalytic domain a pan-PI3K inhibitor 1 was elaborated to provide alpha, delta and gamma isoform selective Class I PI3K inhibitors 21, 24, 26 and 27. The compounds had good cellular activity and were selective against protein kinases and other members of the PI3K superfamily including mTOR and DNA-PK. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.042
• 作为产物：
  描述：

  硝基乙烷 、 4-(吡唑-1-基)苯甲醛 在 ammonium acetate 作用下， 反应 18.0h， 以95%的产率得到1-[4-(2-Nitroprop-1-enyl)phenyl]pyrazole
  参考文献：
  名称：

  Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway

  摘要：

  Using a parallel synthesis approach to target a non-conserved region of the PI3K catalytic domain a pan-PI3K inhibitor 1 was elaborated to provide alpha, delta and gamma isoform selective Class I PI3K inhibitors 21, 24, 26 and 27. The compounds had good cellular activity and were selective against protein kinases and other members of the PI3K superfamily including mTOR and DNA-PK. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.042