3-(3-(4-ethoxyphenyl)propyl)-1-(4-methylbenzyl)-1H-1,2,4-triazol-5(4H)-one | 1128073-09-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-(3-(4-ethoxyphenyl)propyl)-1-(4-methylbenzyl)-1H-1,2,4-triazol-5(4H)-one
• CAS: 1128073-09-5
• 化学式: C₂₁H₂₅N₃O₂
• 分子量: 351.448
• InChiKey: FASQUMKRGBENHO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  59.91
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  在 camphor-10-sulfonic acid 作用下， 以 甲苯 为溶剂， 反应 14.5h， 以68%的产率得到3-(3-(4-ethoxyphenyl)propyl)-1-(4-methylbenzyl)-1H-1,2,4-triazol-5(4H)-one
  参考文献：
  名称：

  The Role of New Technologies in Defining a Manufacturing Process for PPARα Agonist LY518674

  摘要：

  The impact of several new technologies on the development of a manufacturing process for LV518674 is described. Extensive use of process analytical technology (PAT) throughout development, both at laboratory and pilot-plant scale, enabled data-rich experiments, shortened development cycle times, and obviated the requirement of PAT for process control at larger scale. In situ ReactIR was used to develop a kinetic model for a one-pot preparation of a semicarbazide intermediate. Parallel crystallizers fitted with online focused-beam reflectance measurement (FBRM) and particle vision and measurement (PVM) probes were used in the development of several challenging crystallization processes. Application of the process knowledge afforded by these technologies, combined with the principles of Quality by Design, resulted in excellent purity control throughout the four-step process. A single, 5-min, MS-friendly method capable of separating over 30 components was developed using a combination of chromatography modeling software, sub-2 mu m column technology, and higher-pressure LC equipment. The method was used across all four processing steps, greatly facilitating impurity tracking, and reducing assay time and solvent use by 85% and 93%, respectively.

  DOI：

  10.1021/op8002486