4-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-benzonitrile | 35496-25-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-benzonitrile
• 英文别名: 1-(4-cyanophenyl)-3-methyl-5-pyrazolone；4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzonitrile
• CAS: 35496-25-4
• 化学式: C₁₁H₉N₃O
• 分子量: 199.212
• InChiKey: TYBLACXAMNNPIA-UHFFFAOYSA-N

物化性质

• 沸点：
  373.4±44.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  56.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-benzonitrile 在 氯化铵 、 calcium oxide 作用下， 以 甲醇 、 异丙醇 为溶剂， 生成 4-(4-(((4-chlorophenethyl)(1-(2,6-difluorobenzoyl)piperidin-4-yl)amino)methyl)-1,5-dimethyl-3-oxo-1H-pyrazol-2(3H)-yl)benzonitrile
  参考文献：
  名称：

  Pyrazolone methylamino piperidine derivatives as novel CCR3 antagonists

  摘要：

  The discovery and optimization of a novel class of potent CCR3 antagonists is described. Details of synthesis and SAR are given together with some ADME properties of selected compounds. An optimal balance between activities, physicochemical properties, and in vitro metabolic stability was reached by the proper choice of substituents. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.035
• 作为产物：
  描述：

  4-肼苯腈 、 乙酰乙酸乙酯 生成 4-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-benzonitrile
  参考文献：
  名称：

  Azomethine Dyes. I. Color and Constitution of Pyrazolone Azomethine Dyes

  摘要：

  DOI：

  10.1021/ja01147a011

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。
• INDOLEDIONE DERIVATIVE
  申请人：MSD K.K.

  公开号：EP2145884B1

  公开（公告）日：2014-08-06
• Synthesis and Evaluation of a Novel Indoledione Class of Long Chain Fatty Acid Elongase 6 (ELOVL6) Inhibitors
  作者：Toshiyuki Takahashi、Tsuyoshi Nagase、Takahide Sasaki、Akira Nagumo、Ken Shimamura、Yasuhisa Miyamoto、Hidefumi Kitazawa、Maki Kanesaka、Ryo Yoshimoto、Katsumi Aragane、Shigeru Tokita、Nagaaki Sato

  DOI：10.1021/jm900391x

  日期：2009.5.28

  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.
• US8106086B2
  申请人：——

  公开号：US8106086B2

  公开（公告）日：2012-01-31