9,9-dimethyl-12-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-7,8,9,10,11,12-hexahydrobenzo[b][4,7]phenanthrolin-11-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 9,9-dimethyl-12-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-7,8,9,10,11,12-hexahydrobenzo[b][4,7]phenanthrolin-11-one
• 英文别名: 12-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-9,9-dimethyl-8,9,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11(7H)-one；12-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
• 化学式: C₂₇H₂₃FN₄O
• 分子量: 438.504
• InChiKey: PDHZCNLVKYEUQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  33
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  70.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-(4-氟苯基)-1H-吡唑-4-甲醛 以 乙醇 、 正丁醇 为溶剂， 反应 1.0h， 生成 9,9-dimethyl-12-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-7,8,9,10,11,12-hexahydrobenzo[b][4,7]phenanthrolin-11-one
  参考文献：
  名称：

  3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde in the synthesis of aza-and diazaphenanthrene derivatives

  摘要：

  Condensation of 3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde with 2-naphthyl- or 6-quinolylamine and CH-acids (acetone, acetophenone, cyclic mono- and beta-diketones) provided new derivatives of benzo[f]quinoline, benzo[a]phenanthridine, benzo[a]acridine, and 4,7-phenanthioline. The arising in the course of the reaction [3-(4-fluorophenyl)-1H-pyrazole-4-ylmethylene]-2-naphthyl-(or 6-quinolyl)amines, [3-(4-fluorophenyl)-1H-pyrazole-4-ylmethylene]-1,3-indandione, and octahydro-1,8-xanthenedione derivatives were isolated.

  DOI：

  10.1134/s1070428007020157

文献信息

• 3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde in the synthesis of aza-and diazaphenanthrene derivatives
  作者：N. G. Kozlov、K. N. Gusak

  DOI：10.1134/s1070428007020157

  日期：2007.2

  Condensation of 3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde with 2-naphthyl- or 6-quinolylamine and CH-acids (acetone, acetophenone, cyclic mono- and beta-diketones) provided new derivatives of benzo[f]quinoline, benzo[a]phenanthridine, benzo[a]acridine, and 4,7-phenanthioline. The arising in the course of the reaction [3-(4-fluorophenyl)-1H-pyrazole-4-ylmethylene]-2-naphthyl-(or 6-quinolyl)amines, [3-(4-fluorophenyl)-1H-pyrazole-4-ylmethylene]-1,3-indandione, and octahydro-1,8-xanthenedione derivatives were isolated.