acetic acid-[4-(2,3-dimethyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-anilide] | 861522-83-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: acetic acid-[4-(2,3-dimethyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-anilide]
• 英文别名: Essigsaeure-[4-(2,3-dimethyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-anilid]
• CAS: 861522-83-0
• 化学式: C₁₃H₁₅N₃O₂
• 分子量: 245.281
• InChiKey: AIQNUAJIUUZVBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.44
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  56.03
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (4-((4-chlorophenethyl)amino)piperidin-1-yl)(2,6-difluorophenyl)methanone 、 聚合甲醛 、 acetic acid-[4-(2,3-dimethyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-anilide] 在 氯化铵 作用下， 以 异丙醇 为溶剂， 生成 N-(4-(4-(((4-chlorophenethyl)(1-(2,6-difluorobenzoyl)piperidin-4-yl)amino)methyl)-1,5-dimethyl-3-oxo-1H-pyrazol-2(3H)-yl)phenyl)acetamide
  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：

  N-(4-肼基苯基)乙酰胺 在 calcium oxide 作用下， 以 甲醇 、 乙腈 为溶剂， 生成 acetic acid-[4-(2,3-dimethyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-anilide]
  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

文献信息

• Michaelis, Justus Liebigs Annalen der Chemie, 1911, vol. 378, p. 319
  作者：Michaelis

  DOI：——

  日期：——
• DE92990
  申请人：——

  公开号：——

  公开（公告）日：——