4-[1-(Pyridine-3-carbonyl)benzimidazol-2-yl]benzenesulfonic acid | 1261479-45-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 4-[1-(Pyridine-3-carbonyl)benzimidazol-2-yl]benzenesulfonic acid
• CAS: 1261479-45-1
• 化学式: C₁₉H₁₃N₃O₄S
• 分子量: 379.396
• InChiKey: ATMHSAHYCHVITQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  111
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  烟酰氯 、 4-(1H-benzoimidazol-2-yl)benzenesulfonic acid 以 乙醚 为溶剂， 反应 24.0h， 以44%的产率得到4-[1-(Pyridine-3-carbonyl)benzimidazol-2-yl]benzenesulfonic acid
  参考文献：
  名称：

  4-[1-(Substituted aryl/alkyl carbonyl)-benzoimidazol-2-yl]-benzenesulfonic acids: Synthesis, antimicrobial activity, QSAR studies, and antiviral evaluation

  摘要：

  A series of 4-[1-(substituted aryl/alkyl carbonyl)-benzoimidazol-2-yl]-benzene sulphonic acids (1-20) was synthesized and evaluated, in vitro, for their antimicrobial activity and the results indicated that compounds 4-[1-(4-Nitrobenzoyl)-1H-benzoimidazol-2-yl]-benzenesulfonic acid (9) and 4-(1-octadec-9-enoyl-1H-benzoimidazol-2-yl)-benzenesulfonic acid (18) were found to be the most active ones. QSAR investigations indicated that the multi-target QSAR model was effective in describing the antimicrobial activity over the one-target QSAR models. Further the mt-QSAR model indicated the importance of the topological parameter, Balaban index (J) followed by the electronic parameter. LUMO and topological parameter, valence second order molecular connectivity index ((2)chi(v)) in describing the antimicrobial activity of synthesized compounds (1-20). (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.09.065

文献信息

• 4-[1-(Substituted aryl/alkyl carbonyl)-benzoimidazol-2-yl]-benzenesulfonic acids: Synthesis, antimicrobial activity, QSAR studies, and antiviral evaluation
  作者：Snehlata Yadav、Pradeep Kumar、Erik De Clercq、Jan Balzarini、Christophe Pannecouque、Sharwan Kumar Dewan、Balasubramanian Narasimhan

  DOI：10.1016/j.ejmech.2010.09.065

  日期：2010.12

  A series of 4-[1-(substituted aryl/alkyl carbonyl)-benzoimidazol-2-yl]-benzene sulphonic acids (1-20) was synthesized and evaluated, in vitro, for their antimicrobial activity and the results indicated that compounds 4-[1-(4-Nitrobenzoyl)-1H-benzoimidazol-2-yl]-benzenesulfonic acid (9) and 4-(1-octadec-9-enoyl-1H-benzoimidazol-2-yl)-benzenesulfonic acid (18) were found to be the most active ones. QSAR investigations indicated that the multi-target QSAR model was effective in describing the antimicrobial activity over the one-target QSAR models. Further the mt-QSAR model indicated the importance of the topological parameter, Balaban index (J) followed by the electronic parameter. LUMO and topological parameter, valence second order molecular connectivity index ((2)chi(v)) in describing the antimicrobial activity of synthesized compounds (1-20). (C) 2010 Elsevier Masson SAS. All rights reserved.