[4-(2-Chloro-4-trifluoromethoxy-phenyl)-3-nitro-pyridin-2-yl]-(1-ethyl-3-methoxy-propyl)-amine | 512847-63-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [4-(2-Chloro-4-trifluoromethoxy-phenyl)-3-nitro-pyridin-2-yl]-(1-ethyl-3-methoxy-propyl)-amine
• CAS: 512847-63-1
• 化学式: C₁₈H₁₉ClF₃N₃O₄
• 分子量: 433.815
• InChiKey: NMMBYIFWLXHLDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.44
• 重原子数：
  29.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  86.52
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [4-(2-Chloro-4-trifluoromethoxy-phenyl)-3-nitro-pyridin-2-yl]-(1-ethyl-3-methoxy-propyl)-amine 在 ammonium hydroxide 、 sodium dithionite 、 丙酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 50.0h， 生成 7-(2-Chloro-4-trifluoromethoxy-phenyl)-3-(1-ethyl-3-methoxy-propyl)-2-methoxy-3H-imidazo[4,5-b]pyridine
  参考文献：
  名称：

  Imidazo[4,5-b]pyridines as corticotropin releasing factor receptor ligands

  摘要：

  A series of high affinity CRF receptor ligands with an imidazo[4,5-b]pyridine core is described. Individual analogues were synthesized and tested in a rat CRF receptor binding assay. The best compounds were further tested in the dog N-in-1 pharmaco-kinetic model to assess plasma levels at 1 mg/kg (po) and in the rat situational anxiety model to assess anxiolytic efficacy at 3 mg/kg (po). The structure-activity relationships for good receptor binding affinity are described herein. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00833-8
• 作为产物：
  描述：

  2-Benzyloxy-4-(2-chloro-4-trifluoromethoxy-phenyl)-3-nitro-pyridine 在 三氟乙酸 、 三氯氧磷 作用下， 以 乙腈 为溶剂， 反应 24.0h， 生成 [4-(2-Chloro-4-trifluoromethoxy-phenyl)-3-nitro-pyridin-2-yl]-(1-ethyl-3-methoxy-propyl)-amine
  参考文献：
  名称：

  Imidazo[4,5-b]pyridines as corticotropin releasing factor receptor ligands

  摘要：

  A series of high affinity CRF receptor ligands with an imidazo[4,5-b]pyridine core is described. Individual analogues were synthesized and tested in a rat CRF receptor binding assay. The best compounds were further tested in the dog N-in-1 pharmaco-kinetic model to assess plasma levels at 1 mg/kg (po) and in the rat situational anxiety model to assess anxiolytic efficacy at 3 mg/kg (po). The structure-activity relationships for good receptor binding affinity are described herein. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00833-8