1-phenyl-3-(2H-tetrazol-5-yl)propane-1,3-dione | 1416808-72-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-phenyl-3-(2H-tetrazol-5-yl)propane-1,3-dione
• CAS: 1416808-72-4
• 化学式: C₁₀H₈N₄O₂
• 分子量: 216.199
• InChiKey: SNKHSWJIQRVAJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  88.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  在 盐酸 作用下， 以 水 为溶剂， 反应 2.0h， 生成 1-phenyl-3-(2H-tetrazol-5-yl)propane-1,3-dione
  参考文献：
  名称：

  Tetrazole and triazole as bioisosteres of carboxylic acid: Discovery of diketo tetrazoles and diketo triazoles as anti-HCV agents

  摘要：

  A series of diketo tetrazoles and diketo triazoles were designed and synthesized as bioisosteres of alpha,gamma-diketo acid, the active site inhibitor of HCV (Hepatitis C virus) polymerase NS5B. Among the synthesized compounds, 4-(4-fluorobenzyloxy)phenyl diketo triazole (30) exhibited anti-HCV activity with an EC50 value of 3.9 mu M and an SI value more than 128. The reduction of viral protein and mRNA levels were also validated, supporting the anti-HCV activity of compound 30. These results provide convincing evidence that the diketo tetrazoles and diketo triazoles can be developed as bioisosteres of alpha,gamma-diketo acid to exhibit potent inhibitory activity against HCV. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.045