1-<3,5-bis(ethoxycarbonyl)-1H-pyrazol-1-yl>-3-<3-(3,6-dioxaheptyloxycarbonyl)-5-ethoxycarbonyl-1H-pyrazol-1-yl>propane

• 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-<3,5-bis(ethoxycarbonyl)-1H-pyrazol-1-yl>-3-<3-(3,6-dioxaheptyloxycarbonyl)-5-ethoxycarbonyl-1H-pyrazol-1-yl>propane
• 英文别名: Diethyl 1-[3-[5-ethoxycarbonyl-3-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate
• 化学式: C₂₄H₃₄N₄O₁₀
• 分子量: 538.555
• InChiKey: ZOIBOHIJIFVKPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  38
• 可旋转键数：
  21
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  159
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  3,5-吡唑羧酸二乙酯 在 Mucor miehei lipase 3 A molecular sieve 、 potassium carbonate 作用下， 以 异丙醚 、 丙酮 为溶剂， 反应 176.0h， 生成 1-<3,5-bis(ethoxycarbonyl)-1H-pyrazol-1-yl>-3-<3-(3,6-dioxaheptyloxycarbonyl)-5-ethoxycarbonyl-1H-pyrazol-1-yl>propane
  参考文献：
  名称：

  Regioselective Mucor miehei lipase catalyzed synthesis of podands containing a 1,3-bis(1H-Pyrazol-1-yl)propane unit

  摘要：

  The synthesis of podands (acyclic crown ethers) including a 1,3-bis(1H-pyrazol-1-yl)propane unit in their molecule is described. The key step of this synthesis was a regoioselective lipase-catalyzed transesterification of the dipyrazolic tetraethylester 1 with monomethylether polyethyleneglycols. The ionophoric properties of the podands 4a-d as carriers of cations were evaluated. Molecular modelling studies and quantum-chemical calculations were used in order to elucidate the superestructures of the complexes with ammonium cations.

  DOI：

  10.1016/0040-4020(94)01106-a

文献信息

• Intermediates in the synthesis of dipyrazolic podands and ester crowns via regioselective lipase catalyzed hydrolysis of a tetraester
  作者：Santiago Conde、Isabel Dorronsoro、Marta Fierros、María Isabel Rodríguez-Franco

  DOI：10.1016/s0040-4020(96)01171-4

  日期：1997.2

  In this work we study the Mitcor miehei lipase-catalyzed hidrolysis of 1,3-bis[3,5-bis(ethoxycarbonyl)-1H-pyrazol-1-yl]prop and the potential usefulness of the resulting acids as intermediates in the synthesis of podand and crown esters. (C) 1997 Elsevier Science Ltd.
• Regioselective Mucor miehei lipase catalyzed synthesis of podands containing a 1,3-bis(1H-Pyrazol-1-yl)propane unit
  作者：Marta Fierros、Santiago Conde、Ana Martínez、Pilar Navarro、María Isabel Rodríguez-Franco

  DOI：10.1016/0040-4020(94)01106-a

  日期：1995.2

  The synthesis of podands (acyclic crown ethers) including a 1,3-bis(1H-pyrazol-1-yl)propane unit in their molecule is described. The key step of this synthesis was a regoioselective lipase-catalyzed transesterification of the dipyrazolic tetraethylester 1 with monomethylether polyethyleneglycols. The ionophoric properties of the podands 4a-d as carriers of cations were evaluated. Molecular modelling studies and quantum-chemical calculations were used in order to elucidate the superestructures of the complexes with ammonium cations.