1-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-2-(p-tolyl)-1H-imidazole-4-carboxylic acid | 1061518-76-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-2-(p-tolyl)-1H-imidazole-4-carboxylic acid
• CAS: 1061518-76-0
• 化学式: C₁₉H₁₆N₂O₄
• 分子量: 336.347
• InChiKey: JXYOJTXVPIZEMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.32
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  73.58
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-萘-2-基-哌嗪盐酸盐 、 1-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-2-(p-tolyl)-1H-imidazole-4-carboxylic acid 生成 (1-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-2-p-tolyl-1H-imidazol-4-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
  参考文献：
  名称：

  Discovery of imidazole carboxamides as potent and selective CCK1R agonists

  摘要：

  High-throughput screening revealed diaryl pyrazole 3 as a selective albeit modest cholecystokinin 1 receptor (CCK1R) agonist. SAR studies led to the discovery and optimization of a novel class of 1,2-diaryl imidazole carboxamides. Compound 44, which was pro. led extensively, showed good in vivo mouse gallbladder emptying (mGBE) and lean mouse overnight food intake (ONFI) reduction activities. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.057
• 作为产物：
  描述：

  ethyl 1-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-2-(p-tolyl)-1H-imidazole-4-carboxylate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成 1-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-2-(p-tolyl)-1H-imidazole-4-carboxylic acid
  参考文献：
  名称：

  Discovery of imidazole carboxamides as potent and selective CCK1R agonists

  摘要：

  High-throughput screening revealed diaryl pyrazole 3 as a selective albeit modest cholecystokinin 1 receptor (CCK1R) agonist. SAR studies led to the discovery and optimization of a novel class of 1,2-diaryl imidazole carboxamides. Compound 44, which was pro. led extensively, showed good in vivo mouse gallbladder emptying (mGBE) and lean mouse overnight food intake (ONFI) reduction activities. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.057