3-(benzylamino)-4-fluoro-5-phenyl-1H-pyrazole | 1300745-29-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(benzylamino)-4-fluoro-5-phenyl-1H-pyrazole
• 英文别名: N-benzyl-4-fluoro-5-phenyl-1H-pyrazol-3-amine
• CAS: 1300745-29-2
• 化学式: C₁₆H₁₄FN₃
• 分子量: 267.306
• InChiKey: WIQBBERGNZDHMF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  40.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(benzylamino)-4-fluoro-5-phenyl-1H-pyrazole 在 Pd/C 、 氢气 、 溶剂黄146 作用下， 以 甲醇 、 乙酸乙酯 为溶剂， 20.0 ℃ 、250.0 kPa 条件下， 反应 30.0h， 以94%的产率得到3-amino-4-fluoro-5-phenyl-1H-pyrazole
  参考文献：
  名称：

  Synthesis of 3-Amino-4-fluoropyrazoles

  摘要：

  Fluorinated pyrazoles bearing additional functional groups that allow further functionalization are of considerable interest as building blocks in medicinal chemistry. The developed synthetic strategy for new 3-amino-4-fluoropyrazoles consists of a monofluorination of beta-methylthio-beta-enaminoketones using 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) (Selectfluor) toward the corresponding monofluorinated enaminoketones, followed by condensation with different hydrazines.

  DOI：

  10.1021/jo2000989

文献信息

• HALOGENOPYRAZOLES AS INHIBITORS OF THROMBIN
  申请人：Verseon Corporation

  公开号：EP2970141B1

  公开（公告）日：2020-02-26
• US9951025B2
  申请人：——

  公开号：US9951025B2

  公开（公告）日：2018-04-24
• [EN] HALOGENOPYRAZOLES AS INHIBITORS OF THROMBIN<br/>[FR] HALOGÉNOPYRAZOLES EN TANT QU'INHIBITEURS DE THROMBINE
  申请人：VERSEON INC

  公开号：WO2014146059A1

  公开（公告）日：2014-09-18

  There are provided inter alia multisubstituted aromatic compounds useful for the inhibition of thrombin, which compounds include substituted pyrazolyl. There are additionally provided pharmaceutical compositions. There are additionally provided methods of treating and preventing a disease or disorder, which disease or disorder is amenable to treatment or prevention by the inhibition of thrombin.
• [EN] HALOGENOPYRAZOLES AS INHIBITORS OF THROMBIN<br/>[FR] HALOGÉNOPYRAZOLES EN TANT QU'INHIBITEURS DE LA THROMBINE
  申请人：VERSEON INC

  公开号：WO2014149139A2

  公开（公告）日：2014-09-25

  There are provided inter alia multisubstituted aromatic compounds useful for the inhibition of thrombin, which compounds include substituted pyrazolyi. There are additionally provided pharmaceutical compositions. There are additionally provided methods of treating and preventing a disease or disorder, which disease or disorder is amenable to treatment or prevention by the inhibition of thrombin.