[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone | 1367714-09-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
• CAS: 1367714-09-7
• 化学式: C₂₀H₂₄F₂N₄O
• 分子量: 374.434
• InChiKey: SXPOMDJPLFPRSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  41.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  六氢吡啶-alpha-羧酸 在 乙醇 、 溶剂黄146 、 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 三氟乙酸酐 、 sodium hydroxide 、 sodium nitrite 作用下， 以 四氢呋喃 、 5,5-dimethyl-1,3-cyclohexadiene 为溶剂， 生成 [4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
  参考文献：
  名称：

  Identification of fused bicyclic heterocycles as potent and selective 5-HT2A receptor antagonists for the treatment of insomnia

  摘要：

  A series of fused bicyclic heterocycles was identified as potent and selective 5-HT2A receptor antagonists. Optimization of the series resulted in compounds that had improved PK properties, favorable CNS partitioning, good pharmacokinetic properties, and significant improvements on deep sleep (delta power) and sleep consolidation. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.080

文献信息

• Identification of fused bicyclic heterocycles as potent and selective 5-HT2A receptor antagonists for the treatment of insomnia
  作者：Yifeng Xiong、Brett Ullman、Jin-Sun Karoline Choi、Martin Cherrier、Sonja Strah-Pleynet、Marc Decaire、Konrad Feichtinger、John M. Frazer、Woo H. Yoon、Kevin Whelan、Erin K. Sanabria、Andrew J. Grottick、Hussien Al-Shamma、Graeme Semple

  DOI：10.1016/j.bmcl.2012.01.080

  日期：2012.3

  A series of fused bicyclic heterocycles was identified as potent and selective 5-HT2A receptor antagonists. Optimization of the series resulted in compounds that had improved PK properties, favorable CNS partitioning, good pharmacokinetic properties, and significant improvements on deep sleep (delta power) and sleep consolidation. (c) 2012 Elsevier Ltd. All rights reserved.