N-(3-methylpyrazolecarbimido)cyanoamine | 1245576-07-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(3-methylpyrazolecarbimido)cyanoamine
• 英文别名: N'-cyano-3-methylpyrazole-1-carboximidamide
• CAS: 1245576-07-1
• 化学式: C₆H₇N₅
• 分子量: 149.155
• InChiKey: BVQMVCIAOPFLCB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  80
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-甲基吡唑 、 sodium dicyanamide 以 乙醇 、 水 、 原甲酸三乙酯 为溶剂， 反应 120.0h， 以55%的产率得到N-(3-methylpyrazolecarbimido)cyanoamine
  参考文献：
  名称：

  New Cu(II) compounds with ligands synthesized through nucleophilic addition of pyrazoles to dicyanamide. Synthesis, crystal structures and spectroscopy

  摘要：

  Three newly synthesized ligands, i.e. (pyrazolecarbimido)-cyanoamine (abbreviated as Hdcapz), (3-methylpyrazolecarbimido)cyanoamine (abbreviated as Hdcampz) and (3,5-dimethylpyrazolecarbimido)cyanoamine (abbreviated as Hdcadmpz) are presented in this study, including the X-ray crystal structures for two of them, as well as their coordination behaviour with respect to Cu(II). The structures of 4 Cu(II) compounds with dmpzdca, i.e. the mononuclear compounds [Cu(dcadmpz)(2)(H(2)O)] (3), [Cu(dcadmpz)(2)] (4), the polynuclear compound [Cu(3)(cleadmpz)(4)(CH(3)OH)(0.6-)(H(2)O)(0.4)](CIO(4))(2)(CH(3)OH)(1.25)(H(2)O)(0.2) (5) and the triangular-based bis-trinuclear compound [Cu(3)(Hdcadmpz)(3)(NO(3))(3)(CH(3)OH)(2)](2)center dot[Cu(3)(Hdcadmpz)(3)(NO(3))(3)(CH(3)CN)] (6) are also presented, together with their spectroscopic properties (ligand field, EPR and IR). The geometry around the Cu(II) ion for 3 and 4 is square pyramidal. The three crystallographic independent Cu(II) ions in compound 5 have a distorted square pyramidal geometry. The trinuclear compound 6 consists of three different crystallographically independent trinuclear units with a total of 9 different independent Cu(II) ions. The geometry for the Cu(II) ions vary from distorted square pyramidal to distorted octahedral. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.05.015