4,4'-[1,1'-methylenebis(3,5-dimethyl-1H-pyrazole-1,4-diyl)]bis(2-methylbut-3-yn-2-ol) | 943529-86-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4,4'-[1,1'-methylenebis(3,5-dimethyl-1H-pyrazole-1,4-diyl)]bis(2-methylbut-3-yn-2-ol)
• CAS: 943529-86-0
• 化学式: C₂₁H₂₈N₄O₂
• 分子量: 368.479
• InChiKey: OLLULCWRJFCXNP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.06
• 重原子数：
  27.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  76.1
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4,4'-[1,1'-methylenebis(3,5-dimethyl-1H-pyrazole-1,4-diyl)]bis(2-methylbut-3-yn-2-ol) 在 氢氧化钾 作用下， 以 甲苯 为溶剂， 以94%的产率得到1,1'-methylenebis(4-ethynyl-3,5-dimethyl-1H-pyrazole)
  参考文献：
  名称：

  Synthesis of monomeric and oligomeric 1,1′-methylenebis-(1H-pyrazoles) contaning ethynyl fragments

  摘要：

  1,1'-Methylenebis(1H-pyrazole) and 1,1'-methylenebis(3,5-dimethyl-1H-pyrazole) reacted with iodine in the presence of iodic acid to give the corresponding 4,4'-diiodo derivatives. Polycondensation of the latter with p-diethynylbenzene led to the formation of oligomeric compounds. 1,1'-Methylenebis(4-iodo-1H-pyrazoles) were converted into 4,4'-diethynyl derivatives by the Sonogashira and reverse Favorskii reactions, and their oxidative polycondensation in the presence of copper(I) chloride in pyridine also gave oligomeric products with a molecular weight exceeding 9000.

  DOI：

  10.1134/s107042800609020x
• 作为产物：
  描述：

  1-[(3,5-二甲基吡唑-1-基)甲基]-3,5-二甲基吡唑 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 硫酸 、 碘 、 碘酸 、 potassium carbonate 作用下， 以 吡啶 、 水 、 溶剂黄146 为溶剂， 反应 0.5h， 生成 4,4'-[1,1'-methylenebis(3,5-dimethyl-1H-pyrazole-1,4-diyl)]bis(2-methylbut-3-yn-2-ol)
  参考文献：
  名称：

  Synthesis of monomeric and oligomeric 1,1′-methylenebis-(1H-pyrazoles) contaning ethynyl fragments

  摘要：

  1,1'-Methylenebis(1H-pyrazole) and 1,1'-methylenebis(3,5-dimethyl-1H-pyrazole) reacted with iodine in the presence of iodic acid to give the corresponding 4,4'-diiodo derivatives. Polycondensation of the latter with p-diethynylbenzene led to the formation of oligomeric compounds. 1,1'-Methylenebis(4-iodo-1H-pyrazoles) were converted into 4,4'-diethynyl derivatives by the Sonogashira and reverse Favorskii reactions, and their oxidative polycondensation in the presence of copper(I) chloride in pyridine also gave oligomeric products with a molecular weight exceeding 9000.

  DOI：

  10.1134/s107042800609020x