Methyl 1-[[1-[3-[3-[(3-methoxycarbonyl-5-methylpyrazol-1-yl)methyl]-5-methylpyrazol-1-yl]propyl]-5-methylpyrazol-3-yl]methyl]-5-methylpyrazole-3-carboxylate | 671246-84-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Methyl 1-[[1-[3-[3-[(3-methoxycarbonyl-5-methylpyrazol-1-yl)methyl]-5-methylpyrazol-1-yl]propyl]-5-methylpyrazol-3-yl]methyl]-5-methylpyrazole-3-carboxylate
• CAS: 671246-84-7
• 化学式: C₂₅H₃₂N₈O₄
• 分子量: 508.58
• InChiKey: NVGJWVFLHWCFLA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  124
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Methyl 1-[[1-[3-[3-[(3-methoxycarbonyl-5-methylpyrazol-1-yl)methyl]-5-methylpyrazol-1-yl]propyl]-5-methylpyrazol-3-yl]methyl]-5-methylpyrazole-3-carboxylate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以80%的产率得到[1-(1-{3-[3-(3-Hydroxymethyl-5-methyl-pyrazol-1-ylmethyl)-5-methyl-pyrazol-1-yl]-propyl}-5-methyl-1H-pyrazol-3-ylmethyl)-5-methyl-1H-pyrazol-3-yl]-methanol
  参考文献：
  名称：

  New tetrapyrazolic macrocycle. Synthesis and preliminary use in metal ion extraction

  摘要：

  A new macrocycle containing two bipyrazolic units, with a side-arm bearing an attached donor-group is reported. The complexing properties of this compound towards heavy metal ions (Hg2+, Cd2+, Ph2+) and alkaline metal ions (Ca2+, Cs+, K+, Na+, Li+) was studied by a liquid-liquid extraction process and the extracted cation percentage was determined by atomic absorption measurements and UV spectroscopy. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2003.11.029
• 作为产物：
  描述：

  1,3-bis(3-chloromethyl-5-methylpyrazole)propane 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 6.5h， 以75%的产率得到Methyl 1-[[1-[3-[3-[(3-methoxycarbonyl-5-methylpyrazol-1-yl)methyl]-5-methylpyrazol-1-yl]propyl]-5-methylpyrazol-3-yl]methyl]-5-methylpyrazole-3-carboxylate
  参考文献：
  名称：

  New tetrapyrazolic macrocycle. Synthesis and preliminary use in metal ion extraction

  摘要：

  A new macrocycle containing two bipyrazolic units, with a side-arm bearing an attached donor-group is reported. The complexing properties of this compound towards heavy metal ions (Hg2+, Cd2+, Ph2+) and alkaline metal ions (Ca2+, Cs+, K+, Na+, Li+) was studied by a liquid-liquid extraction process and the extracted cation percentage was determined by atomic absorption measurements and UV spectroscopy. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2003.11.029