{4-amino-10-(4-methoxyphenyl)-8-(2-thienyl)pyrido[2',3':3,4]pyrazolo[5,1-c][1,2,4]triazin-3-yl}(4-chlorophenyl)methanone | 1145777-18-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: {4-amino-10-(4-methoxyphenyl)-8-(2-thienyl)pyrido[2',3':3,4]pyrazolo[5,1-c][1,2,4]triazin-3-yl}(4-chlorophenyl)methanone
• CAS: 1145777-18-9
• 化学式: C₂₆H₁₇ClN₆O₂S
• 分子量: 512.979
• InChiKey: SKPFEUWMNBBOIP-UHFFFAOYSA-N

物化性质

• 熔点：
  300 °C(Solvent: Ethanol)
• 密度：
  1.54±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.54
• 重原子数：
  36.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  108.29
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  4-(4-methoxyphenyl)-6-(2-thienyl)-1H-pyrazolo[3,4-b]pyridine-3-diazonium chloride 、 对氯苯乙酰腈 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以81%的产率得到{4-amino-10-(4-methoxyphenyl)-8-(2-thienyl)pyrido[2',3':3,4]pyrazolo[5,1-c][1,2,4]triazin-3-yl}(4-chlorophenyl)methanone
  参考文献：
  名称：

  Synthesis of Heterocycles via 2-Thioxo-1,2-dihydropyridine-3-carbonitrile Derivative

  摘要：

  The present study aimed to investigate the synthetic potentiality and chemical reactivity of 2-thioxo-1,2-dihydropyridine-3-carbonitrile derivative 1. This goal performed via its reaction with each of 1-chloroacetone and iodomethane to afford the corresponding 2-alkylthio derivatives 3 and 9, respectively. Compound 3 underwent intramolecular cyclization to afford the corresponding thieno[2,3-b]pyridine derivative 4 which in turn, reacted with dimethylformamide/dimethylacetal followed by hydrazine hydrate and nitrous acid to afford the corresponding pyridothienopyrimidine and pyridothienopyridazine derivatives 6 and 8, respectively. On the other hand, Compound 9 reacted with hydrazine hydrate to give 3-aminopyrazolo[3,4-b]pyridine derivative 10, which diazotized with nitrous acid to give the corresponding diazonium salt 11. Compound 11 coupled with several active -CH2- containing reagents to synthesize the corresponding pyridopyrazolo-triazines 15, 24, 29, and 31. The formulas of all newly synthesized heterocyclic compounds were elucidated by considering the data of IR, H-1 NMR, Mass spectral data, as well as data from elemental analyses.

  DOI：

  10.1080/10426500801963905