N'-(di(pyridin-2-yl)methylene)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-3-carbohydrazide | 1402822-81-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N'-(di(pyridin-2-yl)methylene)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-3-carbohydrazide
• 英文别名: N-(dipyridin-2-ylmethylideneamino)-5-methyl-1-pyridin-2-ylpyrazole-3-carboxamide
• CAS: 1402822-81-4
• 化学式: C₂₁H₁₇N₇O
• 分子量: 383.412
• InChiKey: HAJMTHSVKBWLJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  98
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  bis(acetylacetonate)oxovanadium 、 N'-(di(pyridin-2-yl)methylene)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-3-carbohydrazide 以 乙腈 为溶剂， 以65.5%的产率得到V2O4(L)2
  参考文献：
  名称：

  Synthesis and studies of rare acylhydrazine bridged strong antiferromagnetically coupled dicopper(II) and dioxovanadium(V) complexes of a pyridyl-pyrazole derived Schiff base ligand

  摘要：

  A binuclear acylhydrazine bridged Cu(II) complex, [Cu-2(L)(NO3)(3)(H2O)] (1), and an anti-orthogonal binuclear oxovanadium(V) complex, [V2O4(L)(2)] (2), have been synthesized and characterized spectroscopically and crystallographically. The ligand HL has two potentially bridging functional groups (mu-O, mu-N-N) and consequently can exist in the following coordination conformers: (a) metal centers bridged by mu-O, (b) metal centers bridged by mu-N-N. A rare acylhydrazine bridged (a) type configuration exists in the dinuclear Cu(II) complex 1. The bridging ligand mediates a strong antiferromagnetic coupling (J = -99 cm(-1)). The exchange pathway parameters have also been evaluated from density functional theoretical calculations to corroborate the bridging signatures with experimental findings (J = -93.96 cm(-1)). Molecule 2 has a centrosymmetric structure with each vanadium center having a distorted octahedral geometry. It shows a one step irreversible reduction at +0.43 V. The bond angles, bond lengths and torsion angles in 2 are correlated with DFT. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.07.076
• 作为产物：
  描述：

  5-methyl-1-(2-pyridyl)pyrazole-3-carbohydrazide 、 2-二吡啶基酮 以 甲醇 为溶剂， 反应 2.0h， 以75%的产率得到N'-(di(pyridin-2-yl)methylene)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-3-carbohydrazide
  参考文献：
  名称：

  Synthesis and studies of rare acylhydrazine bridged strong antiferromagnetically coupled dicopper(II) and dioxovanadium(V) complexes of a pyridyl-pyrazole derived Schiff base ligand

  摘要：

  A binuclear acylhydrazine bridged Cu(II) complex, [Cu-2(L)(NO3)(3)(H2O)] (1), and an anti-orthogonal binuclear oxovanadium(V) complex, [V2O4(L)(2)] (2), have been synthesized and characterized spectroscopically and crystallographically. The ligand HL has two potentially bridging functional groups (mu-O, mu-N-N) and consequently can exist in the following coordination conformers: (a) metal centers bridged by mu-O, (b) metal centers bridged by mu-N-N. A rare acylhydrazine bridged (a) type configuration exists in the dinuclear Cu(II) complex 1. The bridging ligand mediates a strong antiferromagnetic coupling (J = -99 cm(-1)). The exchange pathway parameters have also been evaluated from density functional theoretical calculations to corroborate the bridging signatures with experimental findings (J = -93.96 cm(-1)). Molecule 2 has a centrosymmetric structure with each vanadium center having a distorted octahedral geometry. It shows a one step irreversible reduction at +0.43 V. The bond angles, bond lengths and torsion angles in 2 are correlated with DFT. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.07.076