N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(5-nitropyridin-2-yl)iminobutanamide | 1388656-60-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(5-nitropyridin-2-yl)iminobutanamide
• CAS: 1388656-60-7
• 化学式: C₁₇H₁₃N₇O₅S
• 分子量: 427.4
• InChiKey: JKJSAQQJRJQKQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  200
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  2-氨基-5-硝基吡啶 在 溶剂黄146 、 sodium hydroxide 作用下， 反应 0.75h， 生成 N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(5-nitropyridin-2-yl)iminobutanamide
  参考文献：
  名称：

  Application of pocket modeling and k-nearest neighbor molecular field analysis (kNN-MFA) for designing of some anticoagulants: potential factor IXa inhibitors

  摘要：

  The present communication deals with pharmacophore modeling, pocket modeling of the target site, and 3D QSAR analysis of 23 molecules of pyrazole-5-carboxamide from reported literature as factor IX inhibitors. The 3D QSAR analysis was carried out using k-nearest neighbor molecular field analysis (kNN-MFA) combined with various selection procedures. On the basis of QSAR analysis and pocket modeling data, a series of novel factor IXA inhibitors were designed, synthesized, and screened to validate the results of pharmacophore modeling and pocket modeling.

  DOI：

  10.1007/s00044-012-0091-1

文献信息

• Application of pocket modeling and k-nearest neighbor molecular field analysis (kNN-MFA) for designing of some anticoagulants: potential factor IXa inhibitors
  作者：P. B. Choudhari、M. S. Bhatia、N. M. Bhatia

  DOI：10.1007/s00044-012-0091-1

  日期：2013.2

  The present communication deals with pharmacophore modeling, pocket modeling of the target site, and 3D QSAR analysis of 23 molecules of pyrazole-5-carboxamide from reported literature as factor IX inhibitors. The 3D QSAR analysis was carried out using k-nearest neighbor molecular field analysis (kNN-MFA) combined with various selection procedures. On the basis of QSAR analysis and pocket modeling data, a series of novel factor IXA inhibitors were designed, synthesized, and screened to validate the results of pharmacophore modeling and pocket modeling.