1-thiocarbamoyl-3-pyridyl-5-(4-N,N-dimethylaminophenyl)-2-pyrazoline | 1581768-82-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-thiocarbamoyl-3-pyridyl-5-(4-N,N-dimethylaminophenyl)-2-pyrazoline
• CAS: 1581768-82-2
• 化学式: C₁₇H₁₉N₅S
• 分子量: 325.437
• InChiKey: RZRLFULPXCTSAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.54
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  57.75
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  3-(4-(dimethylamino)phenyl)-1-(pyridin-2-yl)prop-2-en-1-one 、 氨基硫脲 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 以75%的产率得到1-thiocarbamoyl-3-pyridyl-5-(4-N,N-dimethylaminophenyl)-2-pyrazoline
  参考文献：
  名称：

  Spectral studies of 2-pyrazoline derivatives: Structural elucidation through single crystal XRD and DFT calculations

  摘要：

  A series of biologically active N-thiocarbamoyl pyrazoline derivatives have been synthesized using anhydrous potassium carbonate as the catalyst. All the synthesized compounds were characterized by FT-IR, H-1 NMR, C-13 NMR spectral studies, LCMS, CHN Analysis and X-ray diffraction analysis (compound 7). In order to supplement the XRD parameters, molecular modelling was carried out by Gaussian 03W. From the optimized structure, the energy, dipolemoment and HOMO-LUMO energies of all the systems were calculated. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.12.032