5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-yl 2-nitrobenzoate | 1193354-75-4

• 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: 5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-yl 2-nitrobenzoate
• 英文别名: [5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2-nitrobenzoate
• CAS: 1193354-75-4
• 化学式: C₁₇H₁₄N₄O₇S
• 分子量: 418.387
• InChiKey: NJMBPUVPTMWXGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  168
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-硝基苯甲酰氯 、 5-Amino-1-(4-methoxy-benzenesulfonyl)-1,2-dihydro-pyrazol-3-one 在 三乙胺 作用下， 以 氯仿 为溶剂， 生成 5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-yl 2-nitrobenzoate
  参考文献：
  名称：

  Structure–activity relationship and improved hydrolytic stability of pyrazole derivatives that are allosteric inhibitors of West Nile Virus NS2B-NS3 proteinase

  摘要：

  West Nile Virus (WNV) is a potentially deadly mosquito-borne flavivirus which has spread rapidly throughout the world. Currently there is no effective vaccine against flaviviral infections. We previously reported the identification of pyrazole ester derivatives as allosteric inhibitors of WNV NS2B-NS3 proteinase. These compounds degrade rapidly in pH 8 buffer with a half life of 1-2 h. We now report the design, synthesis and in vitro evaluation of pyrazole derivatives that are inhibitors of WNV NS2B-NS3 proteinase with greatly improved stability in the assay medium. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.150