1,3-bis(3'-methoxycarbonyl-5'-methylpyrazol-1'-yl)propane | 180072-21-3

• 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-bis(3'-methoxycarbonyl-5'-methylpyrazol-1'-yl)propane
• 英文别名: Methyl 1-[3-(3-methoxycarbonyl-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylate
• CAS: 180072-21-3
• 化学式: C₁₅H₂₀N₄O₄
• 分子量: 320.348
• InChiKey: GGGGMVNFMWSSET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  88.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,3-bis(3'-methoxycarbonyl-5'-methylpyrazol-1'-yl)propane 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 以65%的产率得到[1-[3-[3-(Hydroxymethyl)-5-methylpyrazol-1-yl]propyl]-5-methylpyrazol-3-yl]methanol
  参考文献：
  名称：

  Chabert-Couchouron, Nathalie; Reibel, Corine; Marzin, Claude, Anales de Quimica, 1996, vol. 92, # 2, p. 70 - 78

  摘要：

  DOI：
• 作为产物：
  描述：

  5-甲基吡唑-3-甲酸甲酯 、 1,3-二溴丙烷 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 生成 1,3-bis(3'-methoxycarbonyl-5'-methylpyrazol-1'-yl)propane
  参考文献：
  名称：

  Synthesis and crystal structures of mononuclear CuII/CoII coordination complexes from pyrazole-dicarboxylate acid derivatives

  摘要：

  Three novel pyrazole-dicarboxylate acid derivatives namely 1-(carboxymethyl)-5-methyl-1H-pyrazole3-carboxylic acid [L1], 1-[(3-carboxy-5-methyl-1H-pyrazol-1-yl) methyl]-5-methyl-1H-pyrazole-3 -carboxylic acid [L2] and 1-[3-(3-carboxy-5-methyl-1H-pyrazol-1-y1) propy1]-5-methyl-1H-pyrazole-3carboxylic acid [L3] were synthesized and characterized by H-1 NMR and ESI-MS. The coordination/chelation and crystallization property of these organic molecules with Cu-II/Co-II/Zn-II were studied and single crystals were obtained with L1 and L3 on reaction with Cu(NO3)(2) and Co(NO3)(2), respectively. Single crystal X-ray diffraction experiments revealed that both resulted in mononuclear chelate complexes of formula [Cu(L1)(2)(H2O)center dot 2H(2)O (A) and [Co(L3)(H2O2] (B). A and B consist of 2D hydrogen bonded networks with and without lattice included water molecules, respectively. The crystal structure of the free derivative 1.2 is also presented. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.08.059