N-(3-methoxyphenyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• 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-(3-methoxyphenyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• 英文别名: N-(3-Methoxyphenyl)-5-(pyridin-4-YL)-1H-pyrazole-3-carboxamide；N-(3-methoxyphenyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
• 化学式: C₁₆H₁₄N₄O₂
• mdl: MFCD27147242
• 分子量: 294.313
• InChiKey: SLRYGSQJMRWWJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  79.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-乙酰吡啶 在 盐酸 、 sodium hydride 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 一水合肼 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 39.5h， 生成 N-(3-methoxyphenyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
  参考文献：
  名称：

  Synthesis, molecular structure and multiple biological activities of N-(3-methoxyphenyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

  摘要：

  A new molecule of pyridylpyrazole amide (PPA) was successfully synthesized and systematically characterized by using NMR, ESI-MS and absorption (FT-IR and UV-Vis) spectroscopic techniques. The UV-Vis spectral absorption and infrared frequencies were theoretically calculated and compared with observed results. The in vitro biological applications like anti-inflammatory, antioxidant and antidiabetic activities were performed. It exhibited admirable anti-inflammatory activity and antidiabetic, worthy antioxidant activities than standards. The interactions between enzyme-ligand were identified with alpha-amylase (1HNY.pdb) using the autodock tool. Further Potential energy scan, fukui function and molecular electrostatic potential (MEP) were performed using DFT methods. Finally, In silico pharmacological studies like ADME were implemented for PPA. (C) 2019 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2019.02.095