benzyl [2-ethyl-1-(5-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)butyl]carbamate | 1357010-70-8

• 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: benzyl [2-ethyl-1-(5-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)butyl]carbamate
• CAS: 1357010-70-8
• 化学式: C₁₉H₂₇N₃O₃
• 分子量: 345.442
• InChiKey: YDGFMESNRSJQSD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  25.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  79.79
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  benzyl [2-ethyl-1-(5-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)butyl]carbamate 在 吡啶 、 四(三苯基膦)钯 、 溴 、 sodium carbonate 、 溶剂黄146 、 三氯氧磷 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 反应 31.0h， 生成 5-(1-ethylpropyl)-2-(4-methoxy-2-methylphenyl)-3,7-dimethylimidazo[1,5-b]pyridazine
  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
• 作为产物：
  描述：

  1-tert-butyl 4-ethyl 2-(2-benzyloxycarbonylamino-3-ethylpentanoyl)-3-methylsuccinate 在 三氟甲磺酸 、 一水合肼 、 溶剂黄146 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 67.0h， 生成 benzyl [2-ethyl-1-(5-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)butyl]carbamate
  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