2-(4-methoxy-2-methylphenyl)-3-methyl-5-(pentan-3-yl)pyrrolo[1,2-b]pyridazine-7-carbaldehyde | 1357010-61-7

• 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-methoxy-2-methylphenyl)-3-methyl-5-(pentan-3-yl)pyrrolo[1,2-b]pyridazine-7-carbaldehyde
• CAS: 1357010-61-7
• 化学式: C₂₂H₂₆N₂O₂
• 分子量: 350.461
• InChiKey: HLUBETUVPKYRNH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.34
• 重原子数：
  26.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  43.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  5-(1-ethylpropyl)-2-(4-methoxy-2-methylphenyl)-3,7-dimethylpyrrolo[1,2-b]pyridazine 以 二氯甲烷 为溶剂， 反应 41.0h， 以13%的产率得到(Z)-5-ethyl-4-(6-(4-methoxy-2-methylphenyl)-5-methylpyridazin-3-yl)hept-3-en-2-one
  参考文献：
  名称：

  Pyrrolo[1,2-b]pyridazines, pyrrolo[2,1-f]triazin-4(3H)-ones, and related compounds as novel corticotropin-releasing factor 1 (CRF1) receptor antagonists

  摘要：

  To identify structurally novel corticotropin-releasing factor 1 (CRF1) receptor antagonists, a series of bicyclic core analogs pyrrolo[1,2-b]pyridazines and pyrrolo[2,1-f]triazin-4(3H)-ones, which were designed based on a monocyclic core antagonist, was synthesized and evaluated. Among the compounds tested, 2-difluoromethoxy-4-methylpyridin-5-yl analog 27 was found to show efficacy in a dose-dependent manner in an elevated plus maze test in rats. The discovery process and structure-activity relationship is presented. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.11.015