[5-(4-ethoxy-3-methyl-phenyl)-4-(6-methoxy-pyridin-3-yl)-4H-[1,2,4]triazol-3-yl]-methanol | 864178-94-9

• 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: [5-(4-ethoxy-3-methyl-phenyl)-4-(6-methoxy-pyridin-3-yl)-4H-[1,2,4]triazol-3-yl]-methanol
• 英文别名: [5-(4-Ethoxy-3-methylphenyl)-4-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]methanol
• CAS: 864178-94-9
• 化学式: C₁₈H₂₀N₄O₃
• 分子量: 340.382
• InChiKey: BDBMERAJFNSIHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  82.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [5-(4-ethoxy-3-methyl-phenyl)-4-(6-methoxy-pyridin-3-yl)-4H-[1,2,4]triazol-3-yl]-methanol 、 甲基磺酰氯 在 盐酸 、 三乙胺 、 三甲胺 作用下， 以 二氯甲烷 为溶剂， 以42%的产率得到C₁₉H₂₂N₄O₅S
  参考文献：
  名称：

  Triazole oxytocin antagonists: Identification of aryl ether replacements for a biaryl substituent

  摘要：

  Several potent aryl ether/triazole oxytocin antagonists are described. The lead compound in this series had significantly improved aqueous solubility over related systems containing a biaryl substituent. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.066
• 作为产物：
  描述：

  5-氨基-2-甲氧基吡啶 、 [5-(4-ethoxy-3-methyl-phenyl)-[1,3,4]oxadiazol-2-yl]-methanol 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 以69%的产率得到[5-(4-ethoxy-3-methyl-phenyl)-4-(6-methoxy-pyridin-3-yl)-4H-[1,2,4]triazol-3-yl]-methanol
  参考文献：
  名称：

  Triazole oxytocin antagonists: Identification of aryl ether replacements for a biaryl substituent

  摘要：

  Several potent aryl ether/triazole oxytocin antagonists are described. The lead compound in this series had significantly improved aqueous solubility over related systems containing a biaryl substituent. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.066

文献信息

• [EN] SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS<br/>[FR] DERIVES DE TRIAZOLE SUBSTITUES UTILISES EN TANT QU'ANTAGONISTES DE L'OXYTOCINE
  申请人：PFIZER LTD

  公开号：WO2005082866A2

  公开（公告）日：2005-09-09

  The present invention relates to a class of substituted triazoles of formula (I) with activity as oxytocin antagonists, uses thereof, processes for the preparation thereof and compositions containing said inhibitors. These inhibitors have utility in a variety of therapeutic areas including sexual dysfunction, particularly premature ejaculation (P.E.).
• Triazole oxytocin antagonists: Identification of aryl ether replacements for a biaryl substituent
  作者：Alan Brown、Lindsay Brown、T. Bruce Brown、Andrew Calabrese、Dave Ellis、Nicholas Puhalo、Chris R. Smith、Olga Wallace、Lesa Watson

  DOI：10.1016/j.bmcl.2008.08.066

  日期：2008.10

  Several potent aryl ether/triazole oxytocin antagonists are described. The lead compound in this series had significantly improved aqueous solubility over related systems containing a biaryl substituent. (C) 2008 Elsevier Ltd. All rights reserved.