3,5-bis(bis[(N'-isopropylureayl)-N-ethyl]aminomethyl)-1H-pyraze | 887280-12-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3,5-bis(bis[(N'-isopropylureayl)-N-ethyl]aminomethyl)-1H-pyraze
• 英文别名: H9P(iPr)buam；1-[2-[[3-[[bis[2-(propan-2-ylcarbamoylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]ethyl]-3-propan-2-ylurea
• CAS: 887280-12-8
• 化学式: C₂₉H₅₈N₁₂O₄
• 分子量: 638.858
• InChiKey: NFUCKJYQBQIQRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  45
• 可旋转键数：
  20
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  200
• 氢给体数：
  9
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3,5-bis(bis[(N'-isopropylureayl)-N-ethyl]aminomethyl)-1H-pyraze 、 四丙基氯化铵 、 cobalt(II) chloride 在 potassium hydride 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 以60%的产率得到[nPr4N]2[Co(II)2H4P(iPr)buam(μ-Cl)]
  参考文献：
  名称：

  Pyrazolate-Bridging Dinucleating Ligands Containing Hydrogen-Bond Donors:  Synthesis and Structure of Their Cobalt Analogues

  摘要：

  Convergent preparative routes to new urea-pyrazolate dinucleating ligands are described. Metal complexes of these ligands have hydrogen bond donors that are proximal to the metal centers that interact with other coordinated species. This is exemplified by Co-II dimers with Co-II-mu-Cl-Co-II motifs, in which the chloro ligand is involved in four intramolecular hydrogen bonds, These noncovalent interactions appear to influence the Coll-Cl bonds, which are unusually long, having lengths greater than 2.5 angstrom.

  DOI：

  10.1021/ic060009n

文献信息

• Acetonitrile Hydration and Ethyl Acetate Hydrolysis by Pyrazolate-Bridged Cobalt(II) Dimers Containing Hydrogen-Bond Donors
  作者：Paul J. Zinn、Thomas N. Sorrell、Douglas R. Powell、Victor W. Day、A. S. Borovik

  DOI：10.1021/ic700685g

  日期：2007.11.1

  dimers hydrolyze ethyl acetate to form CoII complexes with bridging acetato ligands. The CoII-1,3-micro-X'-CoII complexes (X'=OAc-, [OC(NH)CH3]-) were prepared independently by reacting [CoII2H3PRbuam]2- with acetamide or [CoII2H4PRbuam]- with acetate. X-ray diffraction studies show that the orientation of the acetate ligand within the H-bonding cavity depends on the size of the R substituent appended from

  具有双核配体3,5-双双[双[（N'-R-脲基）-N-乙基]氨基甲基} -1H-吡唑酸酯（[H4PRbuam] 5-，描述了R ＝ tBu，iPr）。异丙基衍生物的分子结构表明，每个CoII中心都有一个三角-双锥体配位几何，Co ... Co分离度为3.5857（5）A。结构和光谱研究表明，有四个氢键（H-键）在CoII-micro-OH-CoII部分附近的供体; 但是，它们相距太远，无法与架桥的羟基配体形成分子内的H键。用乙腈处理[CoII2H4PRbuam（micro-OH）] 2-导致桥接乙酰胺基络合物[CoII2H4PRbuam（micro-1,3-OC（NH）CH3）] 2-；另外，这些CoII-微-OH-CoII二聚体水解乙酸乙酯，形成具有桥接乙酰基配体的CoII复合物。通过使[CoII2H3PRbuam] 2-与乙酰胺或[CoII2H4PRbuam]-与乙酸盐反应独立地制备CoII-1