1-(4-cyanophenyl)-2,5-dihydro-α-hydroxy-3-methyl-5-oxo-α-trifluoromethyl-1H-pyrazole-4-acetic acid methyl ester | 1067647-80-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-cyanophenyl)-2,5-dihydro-α-hydroxy-3-methyl-5-oxo-α-trifluoromethyl-1H-pyrazole-4-acetic acid methyl ester
• 英文别名: 1-(4-cyanophenyl)-2,5-dihydro-alpha-hydroxy-3-methyl-5-oxo-alpha-trifluoromethyl-1H-pyrazole-4-acetic acid methyl ester；methyl 2-[2-(4-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate
• CAS: 1067647-80-6
• 化学式: C₁₅H₁₂F₃N₃O₄
• 分子量: 355.273
• InChiKey: ACCFHKLMZULERC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  103
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1-(4-cyanophenyl)-2,5-dihydro-α-hydroxy-3-methyl-5-oxo-α-trifluoromethyl-1H-pyrazole-4-acetic acid methyl ester 在 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 3.0h， 生成 2-[1-(4-cyanophenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]-3,3,3-trifluoro-propanoic acid methyl ester
  参考文献：
  名称：

  INDOLEDIONE DERIVATIVE

  摘要：

  公开号：

  EP2145884B1
• 作为产物：
  描述：

  4-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-benzonitrile 、 三氟丙酮酸甲酯 以 氯仿 为溶剂， 反应 2.0h， 生成 1-(4-cyanophenyl)-2,5-dihydro-α-hydroxy-3-methyl-5-oxo-α-trifluoromethyl-1H-pyrazole-4-acetic acid methyl ester
  参考文献：
  名称：

  Synthesis and Evaluation of a Novel Indoledione Class of Long Chain Fatty Acid Elongase 6 (ELOVL6) Inhibitors

  摘要：

  Novel indoledione derivatives were synthesized and evaluated as long chain fatty acid elongase 6 (ELOVL6) inhibitors. Systematic optimization of an indole class of lead 1 led to the identification of potent ELOVL6 selective inhibitors. Representative inhibitor 37 showed sustained plasma exposure and good liver penetrability in mice. After oral administration, 37 potently inhibited ELOVL6 activity in the liver in mice.

  DOI：

  10.1021/jm900391x

文献信息

• Indoledione derivative
  申请人：MSD K.K.

  公开号：US08106086B2

  公开（公告）日：2012-01-31

  A compound represented by the general formula (I-a): [wherein R1a and R2a each means hydrogen, lower cycloalkyl, lower alkyl, etc.; R3a means hydrogen, lower cycloalkyl, lower alkyl, etc.; R4a and R5a each means lower alkyl, lower cycloalkyl, etc. or R4a and R5a are bonded to each other to form lower cycloalkylidene; and R6a means lower alkyl, lower haloalkyl, etc.]. This compound functions as an LCE inhibitor and is useful as a therapeutic agent for various circulatory diseases, nervous diseases, metabolic diseases, reproductive diseases, digestive tract diseases, neoplasm, infectious diseases, etc.

  化合物的一般式为(I-a)：[其中R1a和R2a各表示氢，较低的环烷基，较低的烷基等；R3a表示氢，较低的环烷基，较低的烷基等；R4a和R5a各表示较低的烷基，较低的环烷基等，或R4a和R5a相互连接形成较低的环烷基亚基；R6a表示较低的烷基，较低的卤代烷基等]。该化合物作为LCE抑制剂，可用作各种循环系统疾病、神经系统疾病、代谢性疾病、生殖系统疾病、消化道疾病、肿瘤、感染性疾病等的治疗剂。
• US8106086B2
  申请人：——

  公开号：US8106086B2

  公开（公告）日：2012-01-31