2-[4-(3,4-Difluorophenoxy)-3,5-diethyl-pyrazol-1-yl]ethanol | 1194545-17-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-[4-(3,4-Difluorophenoxy)-3,5-diethyl-pyrazol-1-yl]ethanol
• 英文别名: 2-[4-(3,4-difluorophenoxy)-3,5-diethylpyrazol-1-yl]ethanol
• CAS: 1194545-17-9
• 化学式: C₁₅H₁₈F₂N₂O₂
• 分子量: 296.317
• InChiKey: VPOCHRLXIUPEAT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  47.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-肼基乙醇 、 4-(3,4-difluorophenoxy)heptane-3,5-dione 在 溶剂黄146 作用下， 生成 2-[4-(3,4-Difluorophenoxy)-3,5-diethyl-pyrazol-1-yl]ethanol
  参考文献：
  名称：

  Pyrazole NNRTIs 3: Optimisation of physicochemical properties

  摘要：

  Our efforts to reduce overall lipophilicity and increase ligand-lipophilicity efficiency (LLE) by modification of the 3- and 5-substituents of pyrazole 1, a novel non-nucleoside HIV reverse transcriptase inhibitor (NNRTI) prototype were unsuccessful. In contrast replacement of the substituted benzyl group with corresponding phenylthio or phenoxy groups resulted in marked improvements in potency, ligand efficiency (LE) and LLE. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.08.043

文献信息

• Pyrazole NNRTIs 3: Optimisation of physicochemical properties
  作者：Charles E. Mowbray、Romuald Corbau、Michael Hawes、Lyn H. Jones、James E. Mills、Manos Perros、Matthew D. Selby、Paul A. Stupple、Rob Webster、Anthony Wood

  DOI：10.1016/j.bmcl.2009.08.043

  日期：2009.10

  Our efforts to reduce overall lipophilicity and increase ligand-lipophilicity efficiency (LLE) by modification of the 3- and 5-substituents of pyrazole 1, a novel non-nucleoside HIV reverse transcriptase inhibitor (NNRTI) prototype were unsuccessful. In contrast replacement of the substituted benzyl group with corresponding phenylthio or phenoxy groups resulted in marked improvements in potency, ligand efficiency (LE) and LLE. (C) 2009 Elsevier Ltd. All rights reserved.