3-(chloromethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1,2,4-triazole | 1313588-43-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1,2,4-triazole
• CAS: 1313588-43-0
• 化学式: C₁₅H₁₈ClN₃
• 分子量: 275.781
• InChiKey: JKWNMYPLWJBUBR-UHFFFAOYSA-N

物化性质

• 沸点：
  450.0±55.0 °C(predicted)
• 密度：
  1.26±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.466
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  6,8-dimethyl-4H-benzo[1,4]oxazin-3-one 、 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1,2,4-triazole 在 potassium carbonate 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以53%的产率得到4-((5-(2,3-dihydro-1H-inden-2-yl)-4-propyl-4H-1,2,4-triazol-3-yl)methyl)-6,8-dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
  参考文献：
  名称：

  Optimization of triazoles as novel and potent nonphlorizin SGLT2 inhibitors

  摘要：

  Previous efforts have led to the identification of a potent, selective, and nonphlorizin based SGLT2 inhibitor 1. This Letter describes efforts to further optimize the potency, microsomal stability, solubility and pharmacokinetic properties of this series of SGLT2 inhibitors. From these efforts, compounds 28 and 32 have improved solubility and pharmacokinetic properties compared to compound 1 (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.053
• 作为产物：
  描述：

  3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1,2,4-triazole 在 氯化亚砜 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 、 二氯甲烷 为溶剂， 生成 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1,2,4-triazole
  参考文献：
  名称：

  Optimization of triazoles as novel and potent nonphlorizin SGLT2 inhibitors

  摘要：

  Previous efforts have led to the identification of a potent, selective, and nonphlorizin based SGLT2 inhibitor 1. This Letter describes efforts to further optimize the potency, microsomal stability, solubility and pharmacokinetic properties of this series of SGLT2 inhibitors. From these efforts, compounds 28 and 32 have improved solubility and pharmacokinetic properties compared to compound 1 (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.053