3,5-bis(N-[2-(2-pyridyl)ethyl]carbamoyl)pyrazole | 620945-71-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3,5-bis(N-[2-(2-pyridyl)ethyl]carbamoyl)pyrazole
• CAS: 620945-71-3
• 化学式: C₁₉H₂₀N₆O₂
• 分子量: 364.407
• InChiKey: KYRRLADKXQAUDT-UHFFFAOYSA-N

物化性质

• 沸点：
  742.4±60.0 °C(Predicted)
• 密度：
  1.289±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.14
• 重原子数：
  27.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  112.66
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 copper(II) choride dihydrate 、 3,5-bis(N-[2-(2-pyridyl)ethyl]carbamoyl)pyrazole 以 甲醇 为溶剂， 生成 dichloro[2-(2-aminoethyl)pyridine]copper(II) 、
  参考文献：
  名称：

  Two pyrazolato-bridged, linear trinuclear Cu(II) complexes. Crystal structures and magnetic properties

  摘要：

  The single-crystal X-ray structures of two new linear trinuclear copper(II) complexes of 3,5-pyrazoledicarboxylic acid (H3L) are reported, viz. [Cu-3(L)(2)(Me(2)en)(2)(H2O)(2)].(H2O)(8) (1) and [Cu-3(L)(2)(MeOH)(6)(H2O)(4)](2), with Me(2)en is N,N-dimethylethylenediamine. Both complexes are trinuclear and have been obtained from a precursor ligand, through copper-induced amide hydrolysis. In 1, the central copper ion is in a distorted square-planar environment and the two outer copper ions are in a distorted square-pyramidal environment. All three copper ions in 2 are six-coordinated in an elongated octahedral environment. A weak, broad EPR signal centered around g = 3.5. indicative for an S = 3/2 state, is observed and confirms both complexes to be trinuclear. Magnetic susceptibility measurements of 1 and 2 from 4 to 300 K indicate a weak anti-ferromagnetic exchange coupling, with J values of - 15 and - 19 cm - 1, respectively. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01509-8