Ethyl 3-methyl-2,4-dioxo-4-(4-(trifluoromethyl)phenyl)butanoate | 916240-71-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Ethyl 3-methyl-2,4-dioxo-4-(4-(trifluoromethyl)phenyl)butanoate
• 英文别名: ethyl 3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
• CAS: 916240-71-6
• 化学式: C₁₄H₁₃F₃O₄
• 分子量: 302.25
• InChiKey: VOYYSKVIYBQRRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  60.4
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Ethyl 3-methyl-2,4-dioxo-4-(4-(trifluoromethyl)phenyl)butanoate 在 三甲基铝 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 乙醇 、 甲苯 为溶剂， 生成 1,4-dimethyl-N-(6-methylpyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
  参考文献：
  名称：

  Discovery of biological evaluation of pyrazole/imidazole amides as mGlu5 receptor negative allosteric modulators

  摘要：

  Development of SAR in a 5-aryl-3-acylpyridinyl-pyrazoles and 1-aryl-4-acylpyridinyl imidazoles series of mGlu5 receptor negative allosteric modulators (mGluR5 NAMs) using a functional cell-based assay is described in this Letter. Analysis of the Ligand-lipophilic efficiency (LipE) of compounds provided new insight for the design of potent mGluR5 negative allosteric modulators with anti-depressant activities. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.116
• 作为产物：
  描述：

  4-三氟甲基苯丙酮 、 草酸二乙酯 生成 Ethyl 3-methyl-2,4-dioxo-4-(4-(trifluoromethyl)phenyl)butanoate
  参考文献：
  名称：

  Discovery of biological evaluation of pyrazole/imidazole amides as mGlu5 receptor negative allosteric modulators

  摘要：

  Development of SAR in a 5-aryl-3-acylpyridinyl-pyrazoles and 1-aryl-4-acylpyridinyl imidazoles series of mGlu5 receptor negative allosteric modulators (mGluR5 NAMs) using a functional cell-based assay is described in this Letter. Analysis of the Ligand-lipophilic efficiency (LipE) of compounds provided new insight for the design of potent mGluR5 negative allosteric modulators with anti-depressant activities. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.116

文献信息

• Imidazol-4-one and Imidazole-4-thione Compounds
  申请人：Shia Kak-Shan

  公开号：US20100113546A1

  公开（公告）日：2010-05-06

  Imidazol-4-one or imidazole-4-thione compounds of formula (I): wherein X, R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 are defined herein. Also disclosed is a method for treating a cannabinoid receptor-mediated disorder with these compounds.

  咪唑-4-酮或咪唑-4-硫酮化合物的化学式（I）：其中X，R1，R2，R3，R4，R5和R6在此定义。还揭示了使用这些化合物治疗大麻素受体介导的疾病的方法。
• US8354442B2
  申请人：——

  公开号：US8354442B2

  公开（公告）日：2013-01-15
• [EN] IMIDAZOL-4-ONE AND IMIDAZOLE-4-THIONE COMPOUNDS<br/>[FR] COMPOSÉS D'IMIDAZOL-4-ONE OU D'IMIDASOLE-4-THIONE
  申请人：NAT HEALTH RESEARCH INSTITUTES

  公开号：WO2010062686A2

  公开（公告）日：2010-06-03

  Imidazol-4-one or imidazole-4-thione compounds of formula (I) shown in the specification. Also disclosed is a method for treating a cannabinoid receptor-mediated disorder with these compounds.
• Discovery of biological evaluation of pyrazole/imidazole amides as mGlu5 receptor negative allosteric modulators
  作者：Eunhee Chae、Yong-Je Shin、Eun-Ju Ryu、Mi Kyung Ji、Nahm Ryune Cho、Ki-Ho Lee、Hyun Ji Jeong、Soo-Jin Kim、Yeonjung Choi、Kyung Seok Oh、Chun-Eung Park、Young Soo Yoon

  DOI：10.1016/j.bmcl.2013.01.116

  日期：2013.4

  Development of SAR in a 5-aryl-3-acylpyridinyl-pyrazoles and 1-aryl-4-acylpyridinyl imidazoles series of mGlu5 receptor negative allosteric modulators (mGluR5 NAMs) using a functional cell-based assay is described in this Letter. Analysis of the Ligand-lipophilic efficiency (LipE) of compounds provided new insight for the design of potent mGluR5 negative allosteric modulators with anti-depressant activities. (C) 2013 Elsevier Ltd. All rights reserved.