1-phenyl-3-methyl-4-(N-benzyl)aldimino-5-thiopyrazole | 329279-76-7

• 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-phenyl-3-methyl-4-(N-benzyl)aldimino-5-thiopyrazole
• 英文别名: 4-[(benzylamino)methylidene]-5-methyl-2-phenylpyrazole-3-thione
• CAS: 329279-76-7
• 化学式: C₁₈H₁₇N₃S
• 分子量: 307.419
• InChiKey: NRDXKLCWFRBYFE-UHFFFAOYSA-N

物化性质

• 沸点：
  438.1±55.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  27.63
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-phenyl-3-methyl-4-(N-benzyl)aldimino-5-thiopyrazole 、 copper diacetate 以 甲醇 为溶剂， 生成 bis[4-(benzyl)aldimino-3-methyl-1-phenyl-5-pyrazolothiolato] copper(II)
  参考文献：
  名称：

  Synthesis and EXAFS investigation of azomethynic copper metallochelates with an N,S,O ligand environment

  摘要：

  Neutral copper complex of different composition (CuL21 and CuL (OAc)-O-2) and structure were obtained by coupling the 1-phenyl(isopropyl)-3-methyl-4-(N-substituted)aldimino-5-oxy(thio,seleno)pyrazoles (HL1), and 2-hydroxy(tosylamino)-N-(8-quinolyl)benzaldimine (HL2) with copper(II) acetate. According to X-ray structural data, the CuL21 complexes possess the pseudotetrahedral structure, and the (CuLOAc)-O-2 complexes, the square-pyramidal one. The complexes were studied by EXAFS spectroscopy. EXAFS spectral data on the nearest ligand environment show a good correlation with the X-ray structural results. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0277-5387(00)00572-6

文献信息

• Synthesis and EXAFS investigation of azomethynic copper metallochelates with an N,S,O ligand environment
  作者：A.I Uraev、V.G Vlasenko、B.I Kharisov、L.M Blanco、A.T Shuvaev、I.S Vasilchenko、A.D Garnovskii、N.V Elizondo

  DOI：10.1016/s0277-5387(00)00572-6

  日期：2000.11

  Neutral copper complex of different composition (CuL21 and CuL (OAc)-O-2) and structure were obtained by coupling the 1-phenyl(isopropyl)-3-methyl-4-(N-substituted)aldimino-5-oxy(thio,seleno)pyrazoles (HL1), and 2-hydroxy(tosylamino)-N-(8-quinolyl)benzaldimine (HL2) with copper(II) acetate. According to X-ray structural data, the CuL21 complexes possess the pseudotetrahedral structure, and the (CuLOAc)-O-2 complexes, the square-pyramidal one. The complexes were studied by EXAFS spectroscopy. EXAFS spectral data on the nearest ligand environment show a good correlation with the X-ray structural results. (C) 2000 Elsevier Science B.V. All rights reserved.