(E)-3-Dimethylamino-2-(4-fluoro-phenyl)-1-(4-methylsulfanyl-phenyl)-propenone | 175676-88-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (E)-3-Dimethylamino-2-(4-fluoro-phenyl)-1-(4-methylsulfanyl-phenyl)-propenone
• 英文别名: 3-(Dimethylamino)-2-(4-fluorophenyl)-1-[4-(methylthio)phenyl]prop-2-en-1-one；3-(dimethylamino)-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
• CAS: 175676-88-7
• 化学式: C₁₈H₁₈FNOS
• 分子量: 315.411
• InChiKey: ADMMQTMICDKBCR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  45.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (E)-3-Dimethylamino-2-(4-fluoro-phenyl)-1-(4-methylsulfanyl-phenyl)-propenone 在 Oxone 、 肼 作用下， 以 甲醇 、 水 为溶剂， 反应 2.0h， 生成 4-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole
  参考文献：
  名称：

  3,4-diarylpyrazoles: Potent and selective inhibitors of cyclooxygenase-2

  摘要：

  A series of 3,4-diarylpyrazoles was synthesized and evaluated for their ability to selectively inhibit cyclooxygenase-2 (COX-2). A number of potent and selective inhibitors were identified and found to have oral anti-inflammatory activity in a rat carrageenan-induced foot pad edema assay. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00372-7
• 作为产物：
  描述：

  4-氟苯乙酸 在 PPA 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (E)-3-Dimethylamino-2-(4-fluoro-phenyl)-1-(4-methylsulfanyl-phenyl)-propenone
  参考文献：
  名称：

  3,4-diarylpyrazoles: Potent and selective inhibitors of cyclooxygenase-2

  摘要：

  A series of 3,4-diarylpyrazoles was synthesized and evaluated for their ability to selectively inhibit cyclooxygenase-2 (COX-2). A number of potent and selective inhibitors were identified and found to have oral anti-inflammatory activity in a rat carrageenan-induced foot pad edema assay. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00372-7

文献信息

• 3,4-substituted pyrazoles for the treatment of inflammation
  申请人：G. D. Searle & Co.

  公开号：US05756530A1

  公开（公告）日：1998-05-26

  A class of pyrazolyl compounds is described for use in treating inflammation and inflammation-related disorders. Compounds of particular interest are defined by Formula II: ##STR1## wherein R.sup.1 is selected from hydrido, alkyl, alkenyl, aralkyl, alkynyl, cyanoalkyl, carboxyalkyl, aminocarbonylalkyl, arylaminocarbonylalkyl, heterocyclicalkyl, and alkoxycarbonylalkyl; wherein R.sup.3 is aryl substituted at a substitutable position with halo; wherein R.sup.4 is selected from hydrido and haloalkyl; and wherein R.sup.5 is selected from alkyl and amino; or a pharmaceutically-acceptable salt or prodrug thereof.

  本发明涉及一类吡唑基化合物，用于治疗炎症和与炎症相关的疾病。特别感兴趣的化合物由公式II定义：##STR1## 其中R.sup.1选择自氢、烷基、烯基、芳基烷基、炔基、氰基烷基、羧基烷基、氨基甲酰基烷基、芳基氨基甲酰基烷基、杂环基烷基和烷氧基甲酰基烷基；其中R.sup.3是芳基，在可取代的位置上被卤素取代；其中R.sup.4选择自氢和卤代烷基；其中R.sup.5选择自烷基和氨基；或其药学上可接受的盐或前药。
• Substituted pyrazoles for the treatment of inflammation
  申请人：G. D. Searle & Co.

  公开号：US05580985A1

  公开（公告）日：1996-12-03

  A class of pyrazolyl compounds is described for use in treating inflammation and inflammation-related disorders. Compounds of particular interest are defined by Formula II: ##STR1## wherein R.sup.1 is selected from hydrido, alkyl, alkenyl, aralkyl, alkynyl, cyanoalkyl, carboxyalkyl, aminocarbonylalkyl, arylaminocarbonylalkyl, heterocyciicalkyl, and alkoxycarbonylalkyl; wherein R.sup.3 is aryl substituted at a substitutable position with halo; wherein R.sup.4 is selected from hydrido and haloalkyl; and wherein R.sup.5 is selected from alkyl and amino; or a pharmaceutically-acceptable salt or prodrug thereof.

  描述了一类吡唑基化合物，用于治疗炎症和与炎症相关的疾病。特别感兴趣的化合物由公式II定义：##STR1##其中R.sup.1选自氢，烷基，烯基，芳基烷基，炔基，氰基烷基，羧基烷基，氨基甲酰基烷基，芳基氨基甲酰基烷基，杂环基烷基和烷氧基羧基烷基；其中R.sup.3为芳基，在可替换位置上被卤素取代；其中R.sup.4选自氢和卤代烷基；其中R.sup.5选自烷基和氨基；或其药学上可接受的盐或前药。
• 3,4-diarylpyrazoles: Potent and selective inhibitors of cyclooxygenase-2
  作者：Thomas D. Penning、Steven W. Kramer、Len F. Lee、Paul W. Collins、Carol M. Koboldt、Karen Seibert、Amy W. Veenhuizen、Yan Y. Zhang、Peter C. Isakson

  DOI：10.1016/s0960-894x(97)00372-7

  日期：1997.8

  A series of 3,4-diarylpyrazoles was synthesized and evaluated for their ability to selectively inhibit cyclooxygenase-2 (COX-2). A number of potent and selective inhibitors were identified and found to have oral anti-inflammatory activity in a rat carrageenan-induced foot pad edema assay. (C) 1997 Elsevier Science Ltd.