5-(anthracen-9-yl)-3-(4-chlorophenyl)-1-tosyl-4,5-dihydro-1H-pyrazole | 1337561-48-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 5-(anthracen-9-yl)-3-(4-chlorophenyl)-1-tosyl-4,5-dihydro-1H-pyrazole
• 英文别名: 3-Anthracen-9-yl-5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
• CAS: 1337561-48-4
• 化学式: C₃₀H₂₃ClN₂O₂S
• 分子量: 511.044
• InChiKey: QEIUYALXOMYVAG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  36
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  58.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-(蒽-9-基)-1-(4-氯苯基)丙-2-烯-1-酮 在 吡啶 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 7.0h， 生成 5-(anthracen-9-yl)-3-(4-chlorophenyl)-1-tosyl-4,5-dihydro-1H-pyrazole
  参考文献：
  名称：

  Synthesis and biological activity of some new pyrazoline and pyrimidine derivatives

  摘要：

  New series of pyrazoline 3-aryl-4,5-dihydro-1H-pyrazole-1-carbaldehydes (4-6), (aryl-4,5-dihydro-1H-pyrazol-1-yl) ethanones (9-11) and 3-aryl-4,5-dihydro-1H-pyrazoles (24 and 25) were synthesized by reacting chalcones (1-3) with hydrazine hydrate in either formic acid, acetic acid or ethanol, respectively. Also, new 6-arylpyrimidin-2-amine derivatives (32-34) were synthesized from the same chalcones. The structures of the newly synthesized compounds were established on the basis of IR, H-1 NMR, C-13 NMR, mass spectral data and elemental analyses. The compounds were evaluated for their antibacterial and antifungal activities. Three heterocycles showed relevant activity against C. albicans and some compounds also showed activity against E. coli.

  DOI：

  10.1590/s0103-50532011000700014

文献信息

• Design, synthesis, molecular modeling, and ADMET studies of some pyrazoline derivatives as shikimate kinase inhibitors
  作者：Jainey P. James、K. Ishwar Bhat、Uttam A. More、Shrinivas D. Joshi

  DOI：10.1007/s00044-017-2081-9

  日期：2018.2

  structures have been characterized by IR, 1H NMR, 13C NMR, mass spectral and elemental analysis. The novel compounds were designed as Mycobacterium tuberculosis shikimate kinase (MtSK) inhibitors based on docking studies using Sybyl-X 2.0 software. In silico ADMET predictions revealed that all compounds had minimal toxic effects and had good absorption as well as solubility characteristics. Thus these

  合成了一系列吡唑啉衍生物，并通过IR，1 H NMR，13 C NMR，质谱和元素分析对它们的结构进行了表征。该新化合物被设计为结核分枝杆菌iki酸酯激酶（MtSK）抑制剂基于使用Sybyl-X 2.0软件的对接研究。在计算机模拟中ADMET的预测表明，所有化合物均具有最小的毒性作用，并具有良好的吸收性和溶解性。因此，这些化合物可作为开发新的抗结核药物的潜在先导化合物。在测试的化合物4c，5b和6a中，它们显示出有希望的抗结核活性。另外，还使用色氨酸蓝排除法评估了某些化合物对EAC细胞系的细胞毒活性。