3-methyl-1-(2-ipropylphenyl)-1H-pyrazol-5-amine | 1225956-02-4

• 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-methyl-1-(2-ipropylphenyl)-1H-pyrazol-5-amine
• 英文别名: 5-Methyl-2-(2-propan-2-ylphenyl)pyrazol-3-amine；5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-amine
• CAS: 1225956-02-4
• 化学式: C₁₃H₁₇N₃
• 分子量: 215.298
• InChiKey: LYWKRCNJBPYSBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-苯氧基苯甲醛 、 3-methyl-1-(2-ipropylphenyl)-1H-pyrazol-5-amine 以 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Pyrazole[3,4-e][1,4]thiazepin-7-one derivatives as a novel class of Farnesoid X Receptor (FXR) agonists

  摘要：

  A virtual screening procedure was applied to the discovery of structurally diverse non-steroidal Farnesoid X Receptor (FXR) agonists. From 117 compounds selected by virtual screening, a total of 47 compounds were found to be FXR agonists, with 34 of them showing activity below a concentration of 20 mu M. 1H-Pyrazole[3,4-e][1,4]thiazepin-7-one-based hit compound 7 was chosen for hit-to-lead optimization. A large number of 1H-pyrazole[3,4-e][1,4]thiazepin-7-one derivatives was designed, synthesized, and evaluated by a cell-based luciferase transactivation assay for their agonistic activity against FXR. Most of them exhibited low micromolar range of potency and very high efficacy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.04.021
• 作为产物：
  描述：

  3-氨基巴豆腈 、 (2-异丙基苯基)肼 在 盐酸 、 sodium hydroxide 作用下， 以 水 为溶剂， 反应 12.0h， 以77%的产率得到3-methyl-1-(2-ipropylphenyl)-1H-pyrazol-5-amine
  参考文献：
  名称：

  Pyrazole[3,4-e][1,4]thiazepin-7-one derivatives as a novel class of Farnesoid X Receptor (FXR) agonists

  摘要：

  A virtual screening procedure was applied to the discovery of structurally diverse non-steroidal Farnesoid X Receptor (FXR) agonists. From 117 compounds selected by virtual screening, a total of 47 compounds were found to be FXR agonists, with 34 of them showing activity below a concentration of 20 mu M. 1H-Pyrazole[3,4-e][1,4]thiazepin-7-one-based hit compound 7 was chosen for hit-to-lead optimization. A large number of 1H-pyrazole[3,4-e][1,4]thiazepin-7-one derivatives was designed, synthesized, and evaluated by a cell-based luciferase transactivation assay for their agonistic activity against FXR. Most of them exhibited low micromolar range of potency and very high efficacy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.04.021

文献信息

• PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS
  申请人：Genentech, Inc.

  公开号：US20140107099A1

  公开（公告）日：2014-04-17

  The invention provides JAK kinase inhibitors of Formula Ia, enantiomers, diasteriomers or pharmaceutically acceptable salts thereof, wherein R 1 , R 2 , R 7 and Z are defined herein, a pharmaceutical composition that includes a compound of Formula Ia and a pharmaceutically acceptable carrier, adjuvant or vehicle, and methods of treating or lessening the severity of a disease or condition responsive to the inhibition of a JAK kinase activity in a patient.

  本发明提供了JAK激酶抑制剂Ia的公式，其对映体、对映异构体或其药学上可接受的盐，其中R1，R2，R7和Z在此定义，以及包括公式Ia化合物和药学上可接受的载体、佐剂或载体的制药组合物，以及用于治疗或减轻患者对JAK激酶活性抑制敏感的疾病或病情严重程度的方法。
• US8637526B2
  申请人：——

  公开号：US8637526B2

  公开（公告）日：2014-01-28