4-benzoyl-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one | 1009045-67-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-benzoyl-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
• CAS: 1009045-67-3
• 化学式: C₁₇H₁₃ClN₂O₂
• 分子量: 312.755
• InChiKey: BCMHQHMQLZVRID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.56
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  49.74
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-benzoyl-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one 、 三乙烯四胺 以 乙醇 为溶剂， 反应 4.0h， 生成 (4Z,4'Z)-4,4'-(1,12-diphenyl-2,5,8,11-tetraazadodecane-1,12-diylidene)bis(1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5(4H)-one)
  参考文献：
  名称：

  多胺和吡唑啉酮衍生的双席夫碱的合成，光谱性质和理论研究

  摘要：

  以1-芳基-3-甲基-4-苯甲酰基-5-吡唑啉酮和二亚乙基三胺（或三亚乙基四胺）为原料合成了一系列新颖的双席夫碱。所有这些双希夫碱均通过NMR，IR和MS表征。还测量了这些双席夫碱的紫外可见吸收光谱和荧光光谱。此外，B3LYP / 6-31G（d）方法用于优化bis-席夫碱的基态几何结构。并根据TD-B3LYP方法的cc-pVDZ基集计算了产品的UV-vis光谱特性，并将其与相应的实验数据进行了比较。已经发现，所有这些双席夫碱都在270-340 nm的波长范围内显示出明显的吸收峰。其最大发射峰约为348 nm。

  DOI：

  10.1016/j.saa.2012.06.005

文献信息

• Crystal structure characterization as well as theoretical study of spectroscopic properties of novel Schiff bases containing pyrazole group
  作者：Jia Guo、Tiegang Ren、Jinglai Zhang、Guihui Li、Weijie Li、Lirong Yang

  DOI：10.1016/j.saa.2012.04.065

  日期：2012.9

  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.