1-[3-(4-苯基甲氧基苯氧基)丙基]-1,2,4-三唑 | 88670-82-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1-[3-(4-苯基甲氧基苯氧基)丙基]-1,2,4-三唑
• 英文名称: 1H-1,2,4-Triazole, 1-[3-[4-(phenylmethoxy)phenoxy]propyl]-
• 英文别名: 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole
• CAS: 88670-82-0
• 化学式: C₁₈H₁₉N₃O₂
• 分子量: 309.368
• InChiKey: PISGYADAWDJUIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  49.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-[3-(4-苯基甲氧基苯氧基)丙基]-1,2,4-三唑 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 以61%的产率得到4-[3-(1H-1,2,4-triazol-1-yl)propoxy]phenol
  参考文献：
  名称：

  .beta.1-Selective adrenoceptor antagonists. 3. 4-Azolyl linked phenoxypropanolamines

  摘要：

  A series of 4-substituted phenoxypropanolamines has been prepared and examined for beta-adrenoceptor activity. The 4-substituents, di- and triazole ring systems connected to the phenoxy ring by different length chains, were chosen as a means of introducing cardioselectivity. This has been achieved, especially in the 1-[4-[(4-chloropyrazol-1-yl)methoxy] phenoxy]-3-(isopropylamino)-2-propanol (11), the 4-[(2H-1,2,3-triazol-2-yl)methoxy] analogue (21), and the 4-[2-(2H-1,2,3-triazol-2-yl)ethoxy] analogue (22), which show potent beta 1-blockade with selectivity ratios in excess of 100:1. Structure-activity relationships are discussed, and the optimum position of the heteroatom in the 4-substituent is defined.

  DOI：

  10.1021/jm00370a012
• 作为产物：
  描述：

  1H-1,2,4-三唑 、 1-苄氧基-4-(3-溴丙氧基)苯 在 sodium hydride 作用下， 生成 1-[3-(4-苯基甲氧基苯氧基)丙基]-1,2,4-三唑
  参考文献：
  名称：

  .beta.1-Selective adrenoceptor antagonists. 3. 4-Azolyl linked phenoxypropanolamines

  摘要：

  A series of 4-substituted phenoxypropanolamines has been prepared and examined for beta-adrenoceptor activity. The 4-substituents, di- and triazole ring systems connected to the phenoxy ring by different length chains, were chosen as a means of introducing cardioselectivity. This has been achieved, especially in the 1-[4-[(4-chloropyrazol-1-yl)methoxy] phenoxy]-3-(isopropylamino)-2-propanol (11), the 4-[(2H-1,2,3-triazol-2-yl)methoxy] analogue (21), and the 4-[2-(2H-1,2,3-triazol-2-yl)ethoxy] analogue (22), which show potent beta 1-blockade with selectivity ratios in excess of 100:1. Structure-activity relationships are discussed, and the optimum position of the heteroatom in the 4-substituent is defined.

  DOI：

  10.1021/jm00370a012