5 | 898600-42-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5
• 英文别名: 5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide；3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
• CAS: 898600-42-5
• 化学式: C₁₆H₁₄N₄O₂S
• 分子量: 326.379
• InChiKey: DWQCTCNZWDSIDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  120
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5 、 6-chloro-N²,N⁴-bis(4-chlorophenyl)-1,3,5-triazine-2,4-diamine 在 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 以84.23%的产率得到5-(2-nitro-phenyl)-3-phenyl-4,5-dihydro-pyrazole-1-carbothioic acid [4,6-bis-(4-chlorophenylamino)-[1,3,5]triazin-2-yl]-amide
  参考文献：
  名称：

  Structure-guided discovery of 1,3,5-triazine–pyrazole conjugates as antibacterial and antibiofilm agent against pathogens causing human diseases with favorable metabolic fate

  摘要：

  Impressed by the exceptional antibacterial activity exhibited by our earlier designed molecules originating from 1,3,5-triazine, the present study was undertaken to synthesize a novel series of 1,3,5-triazine-pyrazole conjugates to bring diversity around the core skeleton. The target analogues showed potent antibacterial activity against tested Gram-positive and Gram-negative microorganisms. The toxicity and metabolic site prediction studies were also held out to set an effective lead candidate for the future antibacterial drug discovery initiatives. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.05.103
• 作为产物：
  描述：

  苯乙酮 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 32.0h， 生成 5
  参考文献：
  名称：

  Structure-guided discovery of 1,3,5-triazine–pyrazole conjugates as antibacterial and antibiofilm agent against pathogens causing human diseases with favorable metabolic fate

  摘要：

  Impressed by the exceptional antibacterial activity exhibited by our earlier designed molecules originating from 1,3,5-triazine, the present study was undertaken to synthesize a novel series of 1,3,5-triazine-pyrazole conjugates to bring diversity around the core skeleton. The target analogues showed potent antibacterial activity against tested Gram-positive and Gram-negative microorganisms. The toxicity and metabolic site prediction studies were also held out to set an effective lead candidate for the future antibacterial drug discovery initiatives. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.05.103