5-氨基-1-叔丁基-1,2-二氢-3H-吡唑-3-酮 | 359867-35-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 中文名称: 5-氨基-1-叔丁基-1,2-二氢-3H-吡唑-3-酮
• 中文别名: 5-氨基-1-叔丁基-1H-吡唑-3-醇
• 英文名称: 5-amino-1-tert-butyl-1,2-dihydropyrazol-3-one
• 英文别名: 5-Amino-1-(tert-butyl)-1H-pyrazol-3-ol；3-amino-2-tert-butyl-1H-pyrazol-5-one
• CAS: 359867-35-9
• 化学式: C₇H₁₃N₃O
• 分子量: 155.2
• InChiKey: BROXQDABYJKKCG-UHFFFAOYSA-N

物化性质

• 密度：
  1.129±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  58.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P280
• 危险性描述：
  H302,H312,H332

反应信息

• 作为反应物：
  描述：

  1,3-环戊二酮 、 3-溴-4-氟苯甲醛 、 5-氨基-1-叔丁基-1,2-二氢-3H-吡唑-3-酮 以 乙醇 为溶剂， 反应 48.0h， 以0.12 g的产率得到4-(3-bromo-4-fluorophenyl)-1-tert-butyl-1,2,4,6,7,8-hexahydrocyclopenta[b]pyrazolo[4,3-e]pyridine-3,5-dione
  参考文献：
  名称：

  Structure–activity studies for a novel series of tricyclic dihydropyridopyrazolones and dihydropyridoisoxazolones as KATP channel openers

  摘要：

  In search of a novel chemotype of KATP channel openers a series of tricyclic dihydropyridopyrazolones and dihydropyridoisoxazolones was synthesized. It was found that cyclopentanone in the left hand portion of the molecule was 4-fold more potent than cyclohexanone. Introduction of gem-dimethyl groups as well as incorporation of oxygen in the cyclohexanone ring in the left hand portion of the molecule increased the potency 10-fold. In the right hand portion of the molecule, the NH-group of the pyrazolone can be effectively substituted by oxygen increasing the activity 5-fold. Incorporation of a methyl group adjacent to the dihydropyridine (DHP) nitrogen not only significantly boosted activity, but also provided an additional benefit of increased metabolic stability. In vitro tests on the tissue from pig bladder strips provided further confirmation of K-ATP activity of these compounds. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.01.038

文献信息

• Tricyclic dihydropyrazolone and tricyclic dihydroisoxazolone potassium channel openers
  申请人：——

  公开号：US20020007059A1

  公开（公告）日：2002-01-17

  Compounds of formula I 1 are useful in treating diseases prevented by or ameliorated with potassium channel openers. Also disclosed are potassium channel opening compositions and a method of opening potassium channels in a mammal.

  公式I的化合物在治疗由钾通道开放剂预防或改善的疾病中很有用。还公开了钾通道开放组合物和在哺乳动物中开放钾通道的方法。
• TRICYCLIC DIHYDROPYRAZOLONE AND TRICYCLIC DIHYDROISOXAZOLONE POTASSIUM CHANNEL OPENERS
  申请人：ABBOTT LABORATORIES

  公开号：EP1259510B1

  公开（公告）日：2004-06-02
• US6538004B2
  申请人：——

  公开号：US6538004B2

  公开（公告）日：2003-03-25
• US6780872B2
  申请人：——

  公开号：US6780872B2

  公开（公告）日：2004-08-24