(rac)-2-(4-{1-[4-(2,6-difluoro-phenyl)-5-oxo-1-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-5,5,5-trifluoro-pentyloxy}-2-methyl-phenoxy)-2-methyl-propionic acid | 1050441-48-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (rac)-2-(4-{1-[4-(2,6-difluoro-phenyl)-5-oxo-1-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-5,5,5-trifluoro-pentyloxy}-2-methyl-phenoxy)-2-methyl-propionic acid
• 英文别名: 2-[4-[1-[4-(2,6-Difluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-5,5,5-trifluoropentoxy]-2-methylphenoxy]-2-methylpropanoic acid
• CAS: 1050441-48-9
• 化学式: C₃₁H₂₇F₈N₃O₅
• 分子量: 673.56
• InChiKey: WWHZBBBCMBVGBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.2
• 重原子数：
  47
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  91.7
• 氢给体数：
  1
• 氢受体数：
  14

文献信息

• PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR MODULATORS
  申请人：Pfeifer Lance Allen

  公开号：US20100099725A1

  公开（公告）日：2010-04-22

  The present invention is directed to compounds of the structural Formula: wherein: R 1 is H or —C 1 -C 3 alkyl; R 2 is selected from the group consisting of —H, —C 1 -C 4 alkyl, —C 1 -C 3 alkyl-CF 3 , phenyl, and pyridinyl; and R 3 is selected from the group consisting of —H, —C 1 -C 4 alkyl, —C 1 -C 3 alkyl-O—CH 3 , —CH 2 -cyclopropyl, CH 2 —C═CH 2 , —CH 2 CH 2 -(2-F-phenyl), and phenyl substituted with from 1 to 2 fluorines; provided that when R 1 and R 2 are each H, then R 3 is selected from the group consisting of —C 1 -C 4 alkyl, —C 1 -C 3 alkyl-O—CH 3 , —CH 2 -cyclopropyl, —CH 2 —C═CH 2 , —CH 2 CH 2 -(2-F-phenyl), and phenyl substituted with from 1 to 2 fluorines; or stereoisomers and pharmaceutically acceptable salts thereof.

  本发明涉及结构式的化合物：其中：R1为H或-C1-C3烷基；R2选择自-H、-C1-C4烷基、-C1-C3烷基-CF3、苯基和吡啶基的组合；R3选择自-H、-C1-C4烷基、-C1-C3烷基-O-CH3、-CH2-环丙基、 -C═ 、- -(2-F-苯基)和1至2个氟原子取代的苯基；但当R1和R2都为H时，R3选择自-C1-C4烷基、-C1-C3烷基-O- 、- -环丙基、- -C═ 、- -(2-F-苯基)和1至2个氟原子取代的苯基；或其立体异构体和药学上可接受的盐。