3-methylpyrazolylpropanamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methylpyrazolylpropanamide
• 英文别名: 3-(3-methyl-1H-pyrazol-1-yl)propanamide；3-(3-methylpyrazol-1-yl)propanamide
• 化学式: C₇H₁₁N₃O
• mdl: MFCD00466395
• 分子量: 153.184
• InChiKey: PCBGGGQBHKLOTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  60.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  manganese(II) chloride tetrahydrate 、 3-methylpyrazolylpropanamide 、 5-methylpyrazolylpropanamide 在 原甲酸三乙酯 作用下， 以 乙醇 为溶剂， 反应 240.0h， 以28%的产率得到[Mn(3-methylpyrazolylpropanamide)₂(5-methylpyrazolylpropanamide)][MnCl₄]
  参考文献：
  名称：

  Synthesis and supramolecular structures of manganese complexes with N-pyrazolylpropanamide-derived ligands

  摘要：

  The syntheses and single crystal X-ray structures of the multifunctional acrylamide-derived ligands N-pyrazolyl-2-methylpropanamide (1, = N-ppa(Me)) and a mixture of 3- and 5-methylpyrazolylpropanamide (2a and 2b, = N-3(Me)ppa/N-(5Me)ppa), and their Mn2+ complexes are reported, as is the Mn2+ complex of N-triazolylpropanamide (3, = N-tpa). The general synthesis involves treatment of MnCl2 center dot 4H(2)O with the appropriate ligand in solution in the presence of triethylorthoformate as dehydrating agent. This way Mn2Cl4(N-ppa(Me))(2)(EtOH)(2) (4), [Mn(N-(PPa)-P-3Me)(2)(N-(PPa)-P-5Me)][MnCl4] (5), and MnCl2(N-tpa)(2)(EtOH)(2) (6) were obtained. In 4 the N-ppa(Me) ligand acts as N,O-chelating ligand whose oxygens bridge the two Mn2+ ions. The ligands are also chelating in 5. In contrast, monodentate N-coordination via the pyrazolyl ring was found for 6. The molecular and crystal structures of 1, 2a, 4, 5, and 6 have been determined by X-ray diffraction. The extensive hydrogen bonding that occurs in these compounds is discussed. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.12.008
• 作为产物：
  描述：

  3-甲基吡唑 、 丙烯酰胺 在 苄基三甲基氢氧化铵 作用下， 以 甲醇 为溶剂， 反应 5.0h， 生成 3-methylpyrazolylpropanamide 、 5-methylpyrazolylpropanamide
  参考文献：
  名称：

  Synthesis and supramolecular structures of manganese complexes with N-pyrazolylpropanamide-derived ligands

  摘要：

  The syntheses and single crystal X-ray structures of the multifunctional acrylamide-derived ligands N-pyrazolyl-2-methylpropanamide (1, = N-ppa(Me)) and a mixture of 3- and 5-methylpyrazolylpropanamide (2a and 2b, = N-3(Me)ppa/N-(5Me)ppa), and their Mn2+ complexes are reported, as is the Mn2+ complex of N-triazolylpropanamide (3, = N-tpa). The general synthesis involves treatment of MnCl2 center dot 4H(2)O with the appropriate ligand in solution in the presence of triethylorthoformate as dehydrating agent. This way Mn2Cl4(N-ppa(Me))(2)(EtOH)(2) (4), [Mn(N-(PPa)-P-3Me)(2)(N-(PPa)-P-5Me)][MnCl4] (5), and MnCl2(N-tpa)(2)(EtOH)(2) (6) were obtained. In 4 the N-ppa(Me) ligand acts as N,O-chelating ligand whose oxygens bridge the two Mn2+ ions. The ligands are also chelating in 5. In contrast, monodentate N-coordination via the pyrazolyl ring was found for 6. The molecular and crystal structures of 1, 2a, 4, 5, and 6 have been determined by X-ray diffraction. The extensive hydrogen bonding that occurs in these compounds is discussed. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.12.008

文献信息

• MCL-1 INHIBITORS
  申请人：Gilead Sciences, Inc.

  公开号：EP3793565B1

  公开（公告）日：2022-01-05