3-(4-氟苯基)-6,7-二氢-1H-吡唑并[4,3-c]吡啶-5(4h)-羧酸叔丁酯 | 1188265-33-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-(4-氟苯基)-6,7-二氢-1H-吡唑并[4,3-c]吡啶-5(4h)-羧酸叔丁酯
• 英文名称: 3-(4-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester
• 英文别名: Tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-1H-pyrazolo[4,3-C]pyridine-5(4H)-carboxylate；tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• CAS: 1188265-33-9
• 化学式: C₁₇H₂₀FN₃O₂
• 分子量: 317.363
• InChiKey: VBFZGFFAMGHBAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  58.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(4-氟苯基)-6,7-二氢-1H-吡唑并[4,3-c]吡啶-5(4h)-羧酸叔丁酯 在 盐酸 作用下， 以 甲醇 、 水 为溶剂， 生成 3-(4-氟苯基)-4,5,6,7-四氢-1H-吡唑并[4,3-c]吡啶
  参考文献：
  名称：

  Discovery of 4,5,6,7-Tetrahydropyrazolo[1.5-a]pyrizine Derivatives as Core Protein Allosteric Modulators (CpAMs) for the Inhibition of Hepatitis B Virus

  摘要：

  DOI：

  10.1021/acs.jmedchem.3c01145
• 作为产物：
  描述：

  6,7-二氢-2H-吡唑并[4,3-c]吡啶-5(4h)-羧酸叔丁酯 在 四(三苯基膦)钯 、 碘 、 potassium carbonate 、 potassium hydroxide 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 3-(4-氟苯基)-6,7-二氢-1H-吡唑并[4,3-c]吡啶-5(4h)-羧酸叔丁酯
  参考文献：
  名称：

  Discovery of 4,5,6,7-Tetrahydropyrazolo[1.5-a]pyrizine Derivatives as Core Protein Allosteric Modulators (CpAMs) for the Inhibition of Hepatitis B Virus

  摘要：

  DOI：

  10.1021/acs.jmedchem.3c01145

文献信息

• Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase
  作者：Jeffrey T. Bagdanoff、Rama Jain、Wooseok Han、Daniel Poon、Patrick S. Lee、Cornelia Bellamacina、Mika Lindvall

  DOI：10.1016/j.bmcl.2015.06.063

  日期：2015.9

  A series of structure based drug design hypotheses and focused screening efforts drove improvements in the potency and lipophilic efficiency of tetrahydro-pyrazolopyridine based ERK2 inhibitors. Elaboration of a fragment chemical lead established a new lipophilic aryl-Tyr interaction resulting in a substantial potency improvement. Subsequent cleavage of the lipophilic moiety led to reconfiguration of the ligand bound binding cleft. The reconfiguration established a polar contact between a newly liberated N-H and a vicinal Asp, resulting in further improvements in lipophilic efficiency and in vitro clearance. (C) 2015 Elsevier Ltd. All rights reserved.
• EP1589969A4
  申请人：——

  公开号：EP1589969A4

  公开（公告）日：2008-08-13
• 3-AMINO-4-PHENYLBUTANOIC ACID DERIVATIVES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES
  申请人：Merck & Co. Inc.

  公开号：EP1589969A2

  公开（公告）日：2005-11-02
• 3-Amino-4-phenylbutanoic acid derivatives as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes
  申请人：Ashton T Wallace

  公开号：US20060069116A1

  公开（公告）日：2006-03-30

  The present invention is directed to 3-amino-4-phenylbutanoic acid derivatives which are inhibitors of the dipeptidyl peptidase-IV enzyme (“DP-IV inhibitors”) and which are useful in the treatment or prevention of diseases in which the dipeptidyl peptidase-IV enzyme is involved, such as diabetes and particularly type 2 diabetes. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which the dipeptidyl peptidase-IV enzyme is involved.
• US7265128B2
  申请人：——

  公开号：US7265128B2

  公开（公告）日：2007-09-04