2-(4-Ethoxyphenyl)-3,4-dimethyl-7-piperidin-1-ylpyrazolo[3,4-d]pyridazine | 791825-37-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(4-Ethoxyphenyl)-3,4-dimethyl-7-piperidin-1-ylpyrazolo[3,4-d]pyridazine
• CAS: 791825-37-1
• 化学式: C₂₀H₂₅N₅O
• 分子量: 351.451
• InChiKey: NGOQEXBJTLDTGJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  56.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  哌啶 、 7-chloro-2-(4-ethoxyphenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazine 在 三乙胺 作用下， 以 乙醇 为溶剂， 生成 2-(4-Ethoxyphenyl)-3,4-dimethyl-7-piperidin-1-ylpyrazolo[3,4-d]pyridazine
  参考文献：
  名称：

  Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain

  摘要：

  Optimization of the novel alpha-2-delta-1 ligand 4 provided compounds 37 and 38 which have improved DMPK profiles, good in vivo analgesic activity and in vitro selectivity over alpha-2-delta-2. An in-house P-gp prediction programme and the MetaSite (R) software package were used to help solve the specific problems of high P-gp efflux and high in vivo clearance. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.026

文献信息

• Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain
  作者：James W. Myatt、Mark P. Healy、Gianpaolo S. Bravi、Andrew Billinton、Christopher N. Johnson、Kim L. Matthews、Karamjit S. Jandu、Wenjing Meng、Anne Hersey、David G. Livermore、Clement B. Douault、Jason Witherington、Rino A. Bit、James E. Rowedder、Jason D. Brown、Nick M. Clayton

  DOI：10.1016/j.bmcl.2010.05.026

  日期：2010.8

  Optimization of the novel alpha-2-delta-1 ligand 4 provided compounds 37 and 38 which have improved DMPK profiles, good in vivo analgesic activity and in vitro selectivity over alpha-2-delta-2. An in-house P-gp prediction programme and the MetaSite (R) software package were used to help solve the specific problems of high P-gp efflux and high in vivo clearance. (C) 2010 Elsevier Ltd. All rights reserved.