Methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate | 425672-93-1

• 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: Methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
• CAS: 425672-93-1
• 化学式: C₂₆H₃₃N₃O₄
• 分子量: 451.566
• InChiKey: OCLRCRXZPPURRZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  33
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  71.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 2-(4-{3-[1-(3,4-Dimethyl-benzyl)-4-methyl-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-propyl}-phenoxy)-2-methyl-propionic acid
  参考文献：
  名称：

  Design and Synthesis of a Potent and Selective Triazolone-Based Peroxisome Proliferator-Activated Receptor α Agonist

  摘要：

  A new series of hPPARalpha agonists containing a 2,4-dihydro-3H-1,2,4-triazol-3-one (triazolone) core is described leading to the discovery of 5 (LY518674), a highly potent and selective PPARalpha agonist.

  DOI：

  10.1021/jm034173l
• 作为产物：
  描述：

  Tert-butyl 2-methyl-2-[4-[4-[2-(methylcarbamoyl)hydrazinyl]-4-oxobutyl]phenoxy]propanoate 在 氢氧化钾 、 硫酸 、 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 Methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
  参考文献：
  名称：

  Design and Synthesis of a Potent and Selective Triazolone-Based Peroxisome Proliferator-Activated Receptor α Agonist

  摘要：

  A new series of hPPARalpha agonists containing a 2,4-dihydro-3H-1,2,4-triazol-3-one (triazolone) core is described leading to the discovery of 5 (LY518674), a highly potent and selective PPARalpha agonist.

  DOI：

  10.1021/jm034173l

文献信息

• Design and Synthesis of a Potent and Selective Triazolone-Based Peroxisome Proliferator-Activated Receptor α Agonist
  作者：Yanping Xu、Daniel Mayhugh、Ashraf Saeed、Xiaodong Wang、Richard C. Thompson、Samuel J. Dominianni、Raymond F. Kauffman、Jaipal Singh、James S. Bean、William R. Bensch、Robert J. Barr、John Osborne、Chahrzad Montrose-Rafizadeh、Richard W. Zink、Nathan P. Yumibe、Naijia Huang、Debra Luffer-Atlas、Deepa Rungta、Dale E. Maise、Nathan B. Mantlo

  DOI：10.1021/jm034173l

  日期：2003.11.1

  A new series of hPPARalpha agonists containing a 2,4-dihydro-3H-1,2,4-triazol-3-one (triazolone) core is described leading to the discovery of 5 (LY518674), a highly potent and selective PPARalpha agonist.