1,2-Diphenyl-3-(triazol-1-yl)propan-1-one | 96923-93-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 1,2-Diphenyl-3-(triazol-1-yl)propan-1-one
• CAS: 96923-93-2
• 化学式: C₁₇H₁₅N₃O
• 分子量: 277.326
• InChiKey: WWORACPMEHPZQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  47.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-methoxymethyloxy-2,3-diphenyl-1-propanol 在 吡啶 、 盐酸 、 4-二甲氨基吡啶 、 copper(l) iodide 、 sodium azide 、 四丁基氟化铵 、 水 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 51.0h， 生成 1,2-Diphenyl-3-(triazol-1-yl)propan-1-one
  参考文献：
  名称：

  Discovery of a novel class of aldol-derived 1,2,3-triazoles: Potent and selective inhibitors of human cytochrome P450 19A1 (aromatase)

  摘要：

  The discovery of a novel five-component 1,2,3-triazole-containing pharmacophore that exhibits potent and selective inhibition of aromatase (CYP 450 19A1) is described. All compounds are derived from an initial aldol reaction of a phenylacetate derivative with an aromatic aldehyde. Structure-activity data generated from both syn- and anti-aldol adducts provides initial insights into the requirements for both potency and selectivity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.039

文献信息

• Discovery of a novel class of aldol-derived 1,2,3-triazoles: Potent and selective inhibitors of human cytochrome P450 19A1 (aromatase)
  作者：James McNulty、Jerald J. Nair、Nesrin Vurgun、Benjamin R. DiFrancesco、Carla E. Brown、Bernice Tsoi、Denis J. Crankshaw、Alison C. Holloway

  DOI：10.1016/j.bmcl.2011.10.039

  日期：2012.1

  The discovery of a novel five-component 1,2,3-triazole-containing pharmacophore that exhibits potent and selective inhibition of aromatase (CYP 450 19A1) is described. All compounds are derived from an initial aldol reaction of a phenylacetate derivative with an aromatic aldehyde. Structure-activity data generated from both syn- and anti-aldol adducts provides initial insights into the requirements for both potency and selectivity. (C) 2011 Elsevier Ltd. All rights reserved.