2-phenyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)quinoxaline | 1173102-79-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 2-phenyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)quinoxaline
• 英文别名: 2-Phenyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)quinoxaline；3-(3-phenylquinoxalin-2-yl)-1H-pyridazin-6-one
• CAS: 1173102-79-8
• 化学式: C₁₈H₁₂N₄O
• 分子量: 300.319
• InChiKey: HFHDHKUGNRMFRQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  67.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  δ-benzylidene levulinic acid 在 溴 、 一水合肼 、 溶剂黄146 、 三乙胺 作用下， 以 乙醇 为溶剂， 反应 11.5h， 生成 2-phenyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)quinoxaline
  参考文献：
  名称：

  Structure-based molecular design, synthesis, and in vivo anti-inflammatory activity of pyridazinone derivatives as nonclassic COX-2 inhibitors

  摘要：

  A scaffold with bicyclic core carrying pyridazinone moiety, which exhibited potent in vivo anti-inflammatory activities, was introduced in this article. The design of these compounds was assisted by docking and superposition experiments on cyclooxygenase-2 enzyme. The activity of a chloro analogue was as high as that of diclofenac in carrageenan-induced rat paw edema anti-inflammatory screening.

  DOI：

  10.1007/s00044-009-9218-4

文献信息

• Structure-based molecular design, synthesis, and in vivo anti-inflammatory activity of pyridazinone derivatives as nonclassic COX-2 inhibitors
  作者：Khaled A. M. Abouzid、Nadia A. Khalil、Eman M. Ahmed、Hekmat A. Abd El-Latif、Moustafa E. El-Araby

  DOI：10.1007/s00044-009-9218-4

  日期：2010.9

  A scaffold with bicyclic core carrying pyridazinone moiety, which exhibited potent in vivo anti-inflammatory activities, was introduced in this article. The design of these compounds was assisted by docking and superposition experiments on cyclooxygenase-2 enzyme. The activity of a chloro analogue was as high as that of diclofenac in carrageenan-induced rat paw edema anti-inflammatory screening.