[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 | 671246-85-8

• 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-(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
• 英文别名: [1-[[1-[3-[3-[[3-(Hydroxymethyl)-5-methylpyrazol-1-yl]methyl]-5-methylpyrazol-1-yl]propyl]-5-methylpyrazol-3-yl]methyl]-5-methylpyrazol-3-yl]methanol
• CAS: 671246-85-8
• 化学式: C₂₃H₃₂N₈O₂
• 分子量: 452.559
• InChiKey: LQNDRPLKHGKHKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  33
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [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 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以80%的产率得到3-(Chloromethyl)-1-[[1-[3-[3-[[3-(chloromethyl)-5-methylpyrazol-1-yl]methyl]-5-methylpyrazol-1-yl]propyl]-5-methylpyrazol-3-yl]methyl]-5-methylpyrazole
  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：

  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