3,5-bis[bis(6-pivalamido-2-pyridylmethyl)aminomethyl]-1H-pyrazole | 1318255-09-2

• 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: 3,5-bis[bis(6-pivalamido-2-pyridylmethyl)aminomethyl]-1H-pyrazole
• 英文别名: 3,5-bis[bis(N-6-pivalamido-2-pyridylmethyl)aminomethyl]-1H-pyrazole；H5bppap；N-[6-[[[3-[[bis[[6-(2,2-dimethylpropanoylamino)pyridin-2-yl]methyl]amino]methyl]-1H-pyrazol-5-yl]methyl-[[6-(2,2-dimethylpropanoylamino)pyridin-2-yl]methyl]amino]methyl]pyridin-2-yl]-2,2-dimethylpropanamide
• CAS: 1318255-09-2
• 化学式: C₄₉H₆₆N₁₂O₄
• 分子量: 887.141
• InChiKey: KOKYWGIJUYGRFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  65
• 可旋转键数：
  20
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  203
• 氢给体数：
  5
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  iron(II) triflate 、 3,5-bis[bis(6-pivalamido-2-pyridylmethyl)aminomethyl]-1H-pyrazole 在 KH 作用下， 以 四氢呋喃 为溶剂， 以99%的产率得到[Fe2(II)H2bppap][OTf]
  参考文献：
  名称：

  Structural Diversity in Metal Complexes with a Dinucleating Ligand Containing Carboxyamidopyridyl Groups

  摘要：

  The synthesis of a (carboxyamido)pyridinepyrazolate (H(5)bppap) dinucleating lipid is described. Bimetallic iron and cobalt complexes of Hsbppap ([M(2)(II)H(2)bppap](+)) showed structural differences in both their primary and secondary coordination spheres. The binding of small molecules into the preorganized ligand cavity is verified by the hydration of [Fe(2)(II)H(2)bppap](+) and [Co(2)(II)H(2)bppap](+), leading to the formation of complexes [{Co-II(OH)}-Co(II)H(3)bppap](+) and [{Fe-II(OH)}Fe(II)H(3)bppap](+), in which one of the metal centers has a terminal hydroxo ligand.

  DOI：

  10.1021/ic200881t
• 作为产物：
  描述：

  3,5-bis(chloromethyl)-1-(tetrahydropyran-2-yl)-1H-pyrazole 、 N,N'-(6,6'-azanediylbis(methylene)bis(pyridine-6,2-diyl))bis(2,2-dimethylpropanamide) 在 sodium carbonate 、 盐酸 作用下， 以 乙腈 、 乙醇 、 水 为溶剂， 反应 45.0h， 以80%的产率得到3,5-bis[bis(6-pivalamido-2-pyridylmethyl)aminomethyl]-1H-pyrazole
  参考文献：
  名称：

  Structural Diversity in Metal Complexes with a Dinucleating Ligand Containing Carboxyamidopyridyl Groups

  摘要：

  The synthesis of a (carboxyamido)pyridinepyrazolate (H(5)bppap) dinucleating lipid is described. Bimetallic iron and cobalt complexes of Hsbppap ([M(2)(II)H(2)bppap](+)) showed structural differences in both their primary and secondary coordination spheres. The binding of small molecules into the preorganized ligand cavity is verified by the hydration of [Fe(2)(II)H(2)bppap](+) and [Co(2)(II)H(2)bppap](+), leading to the formation of complexes [{Co-II(OH)}-Co(II)H(3)bppap](+) and [{Fe-II(OH)}Fe(II)H(3)bppap](+), in which one of the metal centers has a terminal hydroxo ligand.

  DOI：

  10.1021/ic200881t

文献信息

• Structural Diversity in Metal Complexes with a Dinucleating Ligand Containing Carboxyamidopyridyl Groups
  作者：Gary K.-Y. Ng、Joseph W. Ziller、A. S. Borovik

  DOI：10.1021/ic200881t

  日期：2011.9.5

  The synthesis of a (carboxyamido)pyridinepyrazolate (H(5)bppap) dinucleating lipid is described. Bimetallic iron and cobalt complexes of Hsbppap ([M(2)(II)H(2)bppap](+)) showed structural differences in both their primary and secondary coordination spheres. The binding of small molecules into the preorganized ligand cavity is verified by the hydration of [Fe(2)(II)H(2)bppap](+) and [Co(2)(II)H(2)bppap](+), leading to the formation of complexes [Co-II(OH)}-Co(II)H(3)bppap](+) and [Fe-II(OH)}Fe(II)H(3)bppap](+), in which one of the metal centers has a terminal hydroxo ligand.