4,5-dihydro-3-(4-hydroxy-2-oxo-2H-chromen-3-yl)-5-(3,4,5-trimethoxyphenyl)-N-phenylpyrazol-1-carbothioamide | 1228758-80-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 4,5-dihydro-3-(4-hydroxy-2-oxo-2H-chromen-3-yl)-5-(3,4,5-trimethoxyphenyl)-N-phenylpyrazol-1-carbothioamide
• 英文别名: 5-(4-hydroxy-2-oxochromen-3-yl)-N-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
• CAS: 1228758-80-2
• 化学式: C₂₈H₂₅N₃O₆S
• 分子量: 531.589
• InChiKey: JLKQIBXPIBZHLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  134
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-[4,5-dihydro-5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]-4-hydroxy-2H-chromen-2-one 、 硫代异氰酸苯酯 在 三乙胺 作用下， 以 丙酮 为溶剂， 以82%的产率得到4,5-dihydro-3-(4-hydroxy-2-oxo-2H-chromen-3-yl)-5-(3,4,5-trimethoxyphenyl)-N-phenylpyrazol-1-carbothioamide
  参考文献：
  名称：

  Synthesis, anticoagulant and PIVKA-II induced by new 4-hydroxycoumarin derivatives

  摘要：

  The action of the coumarin-type drugs and related compounds is reviewed to their VKOR antagonistic effects. In our study, twenty 3-pyridinyl, pyrimidinyl and pyrazolyl-4-hydroxycoumarin derivatives were synthesized. A comparative in vivo (CT, PT determination) and in vitro ( measurement of PIVKA-II levels) anticoagulant study with respect to warfarin showed that the synthesized compounds have different anticoagulant activities, the most prospective compounds were the 3-pyrazolyl-4-hydroxycoumarin derivatives. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.04.009

文献信息

• Synthesis, anticoagulant and PIVKA-II induced by new 4-hydroxycoumarin derivatives
  作者：Omaima M. Abdelhafez、Kamelia M. Amin、Rasha Z. Batran、Timothy J. Maher、Somaia A. Nada、Shalini Sethumadhavan

  DOI：10.1016/j.bmc.2010.04.009

  日期：2010.5

  The action of the coumarin-type drugs and related compounds is reviewed to their VKOR antagonistic effects. In our study, twenty 3-pyridinyl, pyrimidinyl and pyrazolyl-4-hydroxycoumarin derivatives were synthesized. A comparative in vivo (CT, PT determination) and in vitro ( measurement of PIVKA-II levels) anticoagulant study with respect to warfarin showed that the synthesized compounds have different anticoagulant activities, the most prospective compounds were the 3-pyrazolyl-4-hydroxycoumarin derivatives. (C) 2010 Elsevier Ltd. All rights reserved.