| 1422466-75-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1422466-75-8
• 化学式: C₁₂H₁₂FN₃O₂S
• 分子量: 281.311
• InChiKey: XTAGLPNAUKHAEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.02
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  63.99
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 4-氧代哌啶-1-羧酸异丙酯 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 1,2-二氯乙烷 为溶剂， 以16%的产率得到Propan-2-yl 4-[2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]piperidine-1-carboxylate
  参考文献：
  名称：

  From partial to full agonism: Identification of a novel 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole as a full agonist of the human GPR119 receptor

  摘要：

  A novel GPR119 agonist based on the 2,4,5,6-tetrahydropyrrolo[3,4-c] pyrazole scaffold was designed through lead optimization starting from pyrazole-based GPR119 agonist 1. The design is centered on the conformational restriction of the core scaffold, while minimizing the change in spatial relationships of two key pharmacophoric elements (piperidine-carbamate and aryl sulfone). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.119
• 作为产物：
  描述：

  4,6-二氢-1H-吡咯[3,4-C]吡唑-5-甲酸丁酯 在 盐酸 、 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 生成
  参考文献：
  名称：

  From partial to full agonism: Identification of a novel 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole as a full agonist of the human GPR119 receptor

  摘要：

  A novel GPR119 agonist based on the 2,4,5,6-tetrahydropyrrolo[3,4-c] pyrazole scaffold was designed through lead optimization starting from pyrazole-based GPR119 agonist 1. The design is centered on the conformational restriction of the core scaffold, while minimizing the change in spatial relationships of two key pharmacophoric elements (piperidine-carbamate and aryl sulfone). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.119