1-benzyl-4-benzyloxy-3,5-bis(ethoxycarbonyl)-1H-pyrazole | 221347-38-2

• 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-benzyl-4-benzyloxy-3,5-bis(ethoxycarbonyl)-1H-pyrazole
• 英文别名: diethyl 1-benzyl-4-phenylmethoxypyrazole-3,5-dicarboxylate
• CAS: 221347-38-2
• 化学式: C₂₃H₂₄N₂O₅
• 分子量: 408.454
• InChiKey: IYNHKOYPXQNADT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.86
• 重原子数：
  30.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  79.65
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1-benzyl-4-benzyloxy-3,5-bis(ethoxycarbonyl)-1H-pyrazole 在 palladium on activated charcoal lithium aluminium tetrahydride 、 氢气 、 三溴化磷 、 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 25.0~60.0 ℃ 、344.74 kPa 条件下， 反应 61.0h， 生成 4-hydroxy-3,5-bis(2,5,8,11-tetraoxadodecan-1-yl)-1H-pyrazole
  参考文献：
  名称：

  Selective dopamine receptors: Synthesis, complexing properties, and molecular modelling studies of new podands derived from 4-hydroxy-1H-pyrazole

  摘要：

  New podands derived from 4-hydroxy-1H-pyrazole have been prepared. Their complexing properties towards cations (Na+, K+, NH4+) and some neurotransmitters (dopamine and norepinephrine) have been studied, using biphasic extraction experiments, molecular modelling, and a NMR titration. Podand 10, 1-benzyl-4-hydroxy-3,5-bis(2, 5, 8, 11-tetraoxadodecan-l-yl)-1H-pyrazole, showed an interesting selective complexation of dopamine. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00047-2
• 作为产物：
  描述：

  3,5-bis(ethoxycarbonyl)-4-hydroxy-1H-pyrazole 、 氯化苄 在 sodium hydroxide 、 四丁基溴化铵 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 以60%的产率得到1-benzyl-4-benzyloxy-3,5-bis(ethoxycarbonyl)-1H-pyrazole
  参考文献：
  名称：

  Selective dopamine receptors: Synthesis, complexing properties, and molecular modelling studies of new podands derived from 4-hydroxy-1H-pyrazole

  摘要：

  New podands derived from 4-hydroxy-1H-pyrazole have been prepared. Their complexing properties towards cations (Na+, K+, NH4+) and some neurotransmitters (dopamine and norepinephrine) have been studied, using biphasic extraction experiments, molecular modelling, and a NMR titration. Podand 10, 1-benzyl-4-hydroxy-3,5-bis(2, 5, 8, 11-tetraoxadodecan-l-yl)-1H-pyrazole, showed an interesting selective complexation of dopamine. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00047-2

文献信息

• Selective dopamine receptors: Synthesis, complexing properties, and molecular modelling studies of new podands derived from 4-hydroxy-1H-pyrazole
  作者：María Isabel Rodríguez-Franco、Patricia San Lorenzo、Ana Martínez、Pilar Navarro

  DOI：10.1016/s0040-4020(99)00047-2

  日期：1999.2

  New podands derived from 4-hydroxy-1H-pyrazole have been prepared. Their complexing properties towards cations (Na+, K+, NH4+) and some neurotransmitters (dopamine and norepinephrine) have been studied, using biphasic extraction experiments, molecular modelling, and a NMR titration. Podand 10, 1-benzyl-4-hydroxy-3,5-bis(2, 5, 8, 11-tetraoxadodecan-l-yl)-1H-pyrazole, showed an interesting selective complexation of dopamine. (C) 1999 Elsevier Science Ltd. All rights reserved.