1-[2-(dioctylamino)ethyl]-3,5-dimethylpyrazole | 1224854-27-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[2-(dioctylamino)ethyl]-3,5-dimethylpyrazole
• 英文别名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-octyloctan-1-amine
• CAS: 1224854-27-6
• 化学式: C₂₃H₄₅N₃
• 分子量: 363.63
• InChiKey: VQOIKLXSWUXBDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  26
• 可旋转键数：
  17
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  21.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  bis(acetonitrile)dichloroplatinum(II) 、 1-[2-(dioctylamino)ethyl]-3,5-dimethylpyrazole 以 乙腈 为溶剂， 以34%的产率得到cis-[platinum(II)Cl2(1-(2-(dioctylamino)ethyl)-3,5-dimethylpyrazole)]
  参考文献：
  名称：

  Synthesis, X-ray crystal structure and NMR characterisation of mononuclear Pd(II) and Pt(II) complexes of didentate ligands with NN′-donor set

  摘要：

  Two new 3,5-dimethylpyrazolic derived ligands that are N1-substituted by diamine chains, 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole (L1) and 1-[ 2-(dioctylamino)ethyl]-3,5-dimethylpyrazole (L2) were synthesised. Reaction of the ligands, L1 and L2, with [MCl(2)(CH(3)CN)(2)] yielded [MCl(2)(L)] (M = Pd(II), Pt(II)) complexes. These complexes were characterised by elemental analyses, conductivity measurements, IR, (1)H, (13)C{(1)H} and (195)Pt{(1)H} NMR spectroscopies. The crystal structure of [PdCl(2)(L1)] was determined by single crystal X-ray diffraction methods. The structure consists of mononuclear units. The Pd( II) atom is coordinated by a pyrazolic nitrogen, an amine nitrogen and two chlorine atoms in a cis disposition. In this structure, C-H center dot center dot center dot Cl, C-H center dot center dot center dot H-C and C-H center dot center dot center dot C-H intermolecular interactions have been identified. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2009.12.040
• 作为产物：
  描述：

  二正辛胺 、 2-(3,5-dimethylpyrazol-1-yl)ethyl tosylate 在 水 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 20.0h， 以65%的产率得到1-[2-(dioctylamino)ethyl]-3,5-dimethylpyrazole
  参考文献：
  名称：

  Synthesis, X-ray crystal structure and NMR characterisation of mononuclear Pd(II) and Pt(II) complexes of didentate ligands with NN′-donor set

  摘要：

  Two new 3,5-dimethylpyrazolic derived ligands that are N1-substituted by diamine chains, 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole (L1) and 1-[ 2-(dioctylamino)ethyl]-3,5-dimethylpyrazole (L2) were synthesised. Reaction of the ligands, L1 and L2, with [MCl(2)(CH(3)CN)(2)] yielded [MCl(2)(L)] (M = Pd(II), Pt(II)) complexes. These complexes were characterised by elemental analyses, conductivity measurements, IR, (1)H, (13)C{(1)H} and (195)Pt{(1)H} NMR spectroscopies. The crystal structure of [PdCl(2)(L1)] was determined by single crystal X-ray diffraction methods. The structure consists of mononuclear units. The Pd( II) atom is coordinated by a pyrazolic nitrogen, an amine nitrogen and two chlorine atoms in a cis disposition. In this structure, C-H center dot center dot center dot Cl, C-H center dot center dot center dot H-C and C-H center dot center dot center dot C-H intermolecular interactions have been identified. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2009.12.040