[2-(2,5-Dimethylpyrrol-1-yl)sulfonyl-5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol | 304648-12-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [2-(2,5-Dimethylpyrrol-1-yl)sulfonyl-5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
• CAS: 304648-12-2
• 化学式: C₂₄H₂₂F₃N₃O₄S
• 分子量: 505.518
• InChiKey: JDWMDGSCNGQFIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  94.7
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  [2-(2,5-Dimethylpyrrol-1-yl)sulfonyl-5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol 在 sodium hydroxide 、 四丁基溴化铵 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-3H-2,1lambda6-benzoxathiole 1,1-dioxide
  参考文献：
  名称：

  Polar substitutions in the benzenesulfonamide ring of celecoxib afford a potent 1,5-diarylpyrazole class of COX-2 inhibitors

  摘要：

  Several chemical modifications in the N-1-benzenesulfonamide ring of celecoxib are presented. The series with a hydroxymethyl group adjacent to the sulfonamide was found to be the most potent modification that yielded many compounds selectively active against COX-2 enzyme in vitro. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.027
• 作为产物：
  描述：

  4,4,4-三氟-1-(4-甲氧基苯基)-1,3-丁烷二酮 在 氯化亚砜 作用下， 以 乙醇 为溶剂， 反应 14.0h， 生成 [2-(2,5-Dimethylpyrrol-1-yl)sulfonyl-5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
  参考文献：
  名称：

  Polar substitutions in the benzenesulfonamide ring of celecoxib afford a potent 1,5-diarylpyrazole class of COX-2 inhibitors

  摘要：

  Several chemical modifications in the N-1-benzenesulfonamide ring of celecoxib are presented. The series with a hydroxymethyl group adjacent to the sulfonamide was found to be the most potent modification that yielded many compounds selectively active against COX-2 enzyme in vitro. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.027

文献信息

• [EN] PYRAZOLES HAVING ANTIINFLAMMATORY ACTIVITY<br/>[FR] PYRAZOLES PRESENTANT UNE ACTIVITE ANTI-INFLAMMATOIRE
  申请人：REDDY RESEARCH FOUNDATION

  公开号：WO2000066562A1

  公开（公告）日：2000-11-09

  The present invention relates to novel antiinflammatory compounds, their derivatives, their analogs, their tautomeric forms, their stereoisomers, their regioisomers, their polymorphs, their pharmaceutically acceptable salts, their pharmaceutically acceptable solvates and pharmaceutically acceptable compositions containing them. More particularly, the present invention relates to novel heterocyclic compounds of general the formula (I), their derivatives, their analogs, their tautomeric forms, their stereoisomers, their regioisomers, their polymorphs, their pharmaceutically acceptable salts, their pharmaceutically acceptable solvates and pharmaceutically acceptable compositions containing them.

  本发明涉及新型抗炎化合物、它们的衍生物、类似物、互变异构体、立体异构体、区域异构体、多晶形态、药学上可接受的盐、药学上可接受的溶剂化合物以及含有它们的药学上可接受的组合物。更具体地说，本发明涉及一般式（I）的新型杂环化合物、它们的衍生物、类似物、互变异构体、立体异构体、区域异构体、多晶形态、药学上可接受的盐、药学上可接受的溶剂化合物以及含有它们的药学上可接受的组合物。
• Polar substitutions in the benzenesulfonamide ring of celecoxib afford a potent 1,5-diarylpyrazole class of COX-2 inhibitors
  作者：Sunil K. Singh、P.Ganapati Reddy、K.Srinivasa Rao、Braj B. Lohray、P. Misra、Shaikh A. Rajjak、Yeleswarapu K. Rao、A. Venkateswarlu

  DOI：10.1016/j.bmcl.2003.10.027

  日期：2004.1

  Several chemical modifications in the N-1-benzenesulfonamide ring of celecoxib are presented. The series with a hydroxymethyl group adjacent to the sulfonamide was found to be the most potent modification that yielded many compounds selectively active against COX-2 enzyme in vitro. (C) 2003 Elsevier Ltd. All rights reserved.