1,4-Bis(3,5-dimethylpyrazol-1-yl)butan-1-one | 1231209-26-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,4-Bis(3,5-dimethylpyrazol-1-yl)butan-1-one
• CAS: 1231209-26-9
• 化学式: C₁₄H₂₀N₄O
• 分子量: 260.339
• InChiKey: YRGOCCMDXLETOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3,5-二甲基吡唑 、 4-氯丁酰氯 在 三乙胺 作用下， 生成 1,4-Bis(3,5-dimethylpyrazol-1-yl)butan-1-one
  参考文献：
  名称：

  Bis(3,5-dimethylpyrazol-1-yl)alkanones and their reactivity with [PdCl2(NCMe)2]: Isolation of bis(3,5-dimethylpyrazol-1-yl)propan-1-one palladium(II) chloride and C–H activation of propanone linker

  摘要：

  Four new bis(3,5-dimethylpyrazol-1-yl)alkanones were prepared by the reaction of the respective alkanoyl chloride with 3,5-dimethylpyrazole: L1 from chloropropionyl chloride, L2 from 4-chlorobutyryl chloride, L3 from oxalyl chloride and L4 from adipoyl dichloride: all in moderate yields. Of the four compounds only L1 successfully reacts with [PdCl2(NCMe)(2)] to yield [PdCl2(L1)] in 41% yield, which on heating in toluene leads to C-H activation to produce [PdCl(L1')], where L1' is deprotonated L1, in very low yield. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2009.10.036