2-(1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl)-1-phenylethanone | 1193354-99-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl)-1-phenylethanone
• 英文别名: 2-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-1-phenylethanone
• CAS: 1193354-99-2
• 化学式: C₂₀H₂₀N₂O₂
• 分子量: 320.391
• InChiKey: YHIFOZYVTQYFMW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-(1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl)-1-phenylethanol 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 生成 2-(1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl)-1-phenylethanone
  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

文献信息

• Structure–activity relationship and improved hydrolytic stability of pyrazole derivatives that are allosteric inhibitors of West Nile Virus NS2B-NS3 proteinase
  作者：Shyama Sidique、Sergey A. Shiryaev、Boris I. Ratnikov、Ananda Herath、Ying Su、Alex Y. Strongin、Nicholas D.P. Cosford

  DOI：10.1016/j.bmcl.2009.07.150

  日期：2009.10

  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.