4-((2-aminophenyl)amino-(phenyl)methylene)-1-(4-bromophenyl)-3-methyl-1H-pyrazol-5(4H)-one | 1384475-42-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-((2-aminophenyl)amino-(phenyl)methylene)-1-(4-bromophenyl)-3-methyl-1H-pyrazol-5(4H)-one
• CAS: 1384475-42-6
• 化学式: C₂₃H₁₉BrN₄O
• 分子量: 447.334
• InChiKey: OORCUGYGXUAOFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.28
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  70.72
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4-benzoyl-2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one 、 邻苯二胺 以 乙醇 为溶剂， 反应 4.0h， 生成 4-((2-aminophenyl)amino-(phenyl)methylene)-1-(4-bromophenyl)-3-methyl-1H-pyrazol-5(4H)-one
  参考文献：
  名称：

  Crystal structure characterization as well as theoretical study of spectroscopic properties of novel Schiff bases containing pyrazole group

  摘要：

  A series of novel Schiff bases containing pyrazole group were synthesized using 1-aryl-3-methyl-4-benzoyl-5-pyrazolone and phenylenediamine as the starting materials. All as-synthesized Schiff bases were characterized by means of NMR. FT-IR, and MS; and the molecular geometries of two Schiff bases as typical examples were determined by means of single crystal X-ray diffraction. In the meantime, the ultraviolet-visible light absorption spectra and fluorescent spectra of various as-synthesized products were also measured. Moreover, the B3LYP/6-1G(d,p) method was used for the optimization of the ground state geometry of the Schiff bases; and the spectroscopic properties of the products were computed and compared with corresponding experimental data based on cc-pVTZ basis set of TD-B3LYP method. It has been found that all as-synthesized Schiff bases show a remarkable absorption peak in a wavelength range of 270-370 nm; and their maximum emission peaks are around 344 nm and 332 nm, respectively. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2012.04.065