5-甲酰基-1-异丙基-1H-吡唑-3-羧酸甲酯 | 617709-79-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-甲酰基-1-异丙基-1H-吡唑-3-羧酸甲酯
• 英文名称: methyl 5-formyl-1-isopropyl-1H-pyrazole-3-carboxylate
• 英文别名: methyl 5-formyl-1-propan-2-ylpyrazole-3-carboxylate
• CAS: 617709-79-2
• 化学式: C₉H₁₂N₂O₃
• 分子量: 196.206
• InChiKey: NCCZMWLKRGIIPE-UHFFFAOYSA-N

物化性质

• 沸点：
  319.2±27.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  61.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-甲酰基-1-异丙基-1H-吡唑-3-羧酸甲酯 在 正丁基锂 、 三氟甲磺酸酐 作用下， 以 四氢呋喃 、 正己烷 、 1,2-二氯乙烷 为溶剂， 反应 18.75h， 生成 methyl 1-isopropyl-5-(3-oxocyclobutyl)-1H-pyrazole-3-carboxylate
  参考文献：
  名称：

  NOVEL FXR (NR1H4) BINDING AND ACTIVITY MODULATING COMPOUNDS

  摘要：

  本发明涉及结合NR1H4受体（FXR）并作为FXR激动剂的化合物。该发明还涉及利用这些化合物制备药物以治疗疾病和/或病况，通过这些化合物结合所述核受体，并涉及这些化合物的合成过程。

  公开号：

  US20140221659A1
• 作为产物：
  描述：

  3,5-diethyl 1-(propan-2-yl)-1H-pyrazole-3,5-dicarboxylate 在 水 、 magnesium sulfate 、 三乙胺 、 pyridinium chlorochromate 、 potassium hydroxide 、 氯甲酸异丁酯 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 23.0h， 生成 5-甲酰基-1-异丙基-1H-吡唑-3-羧酸甲酯
  参考文献：
  名称：

  [EN] HETEROCYCLIC FXR MODULATORS
  [FR] MODULATEURS HÉTÉROCYCLIQUES DE FXR

  摘要：

  目前的技术针对公式（I）的化合物、组合物和与调节FXR相关的方法。具体来说，这些化合物和组合物可用于治疗FXR介导的疾病和症状，例如肝病、高脂血症、高胆固醇血症、肥胖、代谢综合征、心血管疾病、胃肠疾病、动脉粥样硬化和肾脏疾病。

  公开号：

  WO2018075207A1

文献信息

• [EN] NOVEL FXR (NR1H4 ) BINDING AND ACTIVITY MODULATING COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS SE LIANT AU FXR (NR1 H4) ET MODULANT SON ACTIVITÉ
  申请人：PHENEX PHARMACEUTICALS AG

  公开号：WO2011020615A1

  公开（公告）日：2011-02-24

  The present invention relates to compounds which bind to the NR1 H4 receptor (FXR) and act as agonists of the NR1 H4 receptor (FXR). The invention further relates to the use of the compounds for the preparation of a medicament for the treatment of diseases and/or conditions through binding of said nuclear receptor by said compounds, and to a process for the synthesis of said compounds.

  本发明涉及结合NR1 H4受体（FXR）并作为NR1 H4受体（FXR）激动剂的化合物。该发明还涉及利用这些化合物制备药物用于通过这些化合物结合所述核受体治疗疾病和/或症状，并涉及这些化合物的合成过程。
• Imidazolidine compounds
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20030225288A1

  公开（公告）日：2003-12-04

  Disclosed are novel compounds and a method of treating inflammatory diseases. The method comprises administering to an individual in need an effective amount of an imidazolidine compound represented by Structural Formula (I): 1 or a physiologically acceptable salt thereof.

  揭示了一种治疗炎症性疾病的新化合物和方法。该方法包括向需要的个体施用由结构式(I)表示的咪唑啉化合物或其生理上可接受的盐的有效量。
• Novel FXR (NR1H4) binding and activity modulating compounds
  申请人：Phenex Pharmaceuticals AG

  公开号：EP2545964A1

  公开（公告）日：2013-01-16

  The present invention relates to compounds which bind to the NR1H4 receptor (FXR) and act as agonists of the NR1H4 receptor (FXR). The invention further relates to the use of the compounds for the preparation of a medicament for the treatment of diseases and/or conditions through binding of said nuclear receptor by said compounds and to a process for the synthesis of said compounds. wherein R is selected from the group consisting of COOR6, CONR7R8, tetrazolyl, SO2NR7R8, C1-6 alkyl, SO2-C1-6 alkyl and H, with R6 independently selected from the group consisting of H or C1-6 alkyl, and R7 and R8 independently from each other selected from the group consisting of H, C1-6 alkyl, halo-C1-6 alkyl, C1-6 alkylene-R9, SO2-C1-6 alkyl, wherein R9 is selected from the group consisting of COOH, OH and SO3H; A is selected from the group consisting of phenyl, pyridyl, pyrimidyl, pyrazolyl, indolyl, thienyl, benzothienyl, indazolyl, benzisoxazolyl, benzofuranyl, benzotriazolyl, furanyl, benzothiazolyl, thiazolyl, oxadiazolyl, each optionally substituted with one or two groups independently selected from the group consisting of OH, O-C1-6 alkyl, O-halo-C1-6 alkyl, C1-6 alkyl, halo-C1-6 alkyl, C3-6 cycloalkyl and halogen; Q is selected from the group consisting of phenyl, pyridyl, thiazolyl, thiophenyl, pyrimidyl, each optionally substituted with one or two groups independently selected from the group consisting of C1-6 alkyl, halo-C1-6 alkyl, halogen and CF3; Y is selected from N or CH; Z is selected from wherein X= CH, N, NO.

  本发明涉及与NR1H4受体（FXR）结合并作为NR1H4受体（FXR）激动剂的化合物。该发明还涉及利用这些化合物制备用于治疗疾病和/或病况的药物，通过这些化合物结合所述核受体来实现，并涉及一种合成这些化合物的方法。其中R从COOR6，CONR7R8，四唑基，SO2NR7R8，C1-6烷基，SO2-C1-6烷基和H组成的群体中选择，R6独立地从H或C1-6烷基组成的群体中选择，R7和R8相互独立地从H，C1-6烷基，卤代C1-6烷基，C1-6烷基烯基-R9，SO2-C1-6烷基中选择，其中R9从COOH，OH和SO3H组成的群体中选择；A从苯基，吡啶基，嘧啶基，吡唑基，吲哚基，噻吩基，苯并噻吩基，吲哚啉基，苯并异噁唑基，苯并呋喃基，苯并三唑基，呋喃基，苯并噻唑基，噻唑基，氧代二唑基中选择，每种基可选择地被一个或两个基独立地从OH，O-C1-6烷基，O-卤代C1-6烷基，C1-6烷基，卤代C1-6烷基，C3-6环烷基和卤素取代；Q从苯基，吡啶基，噻唑基，噻吩基，嘧啶基中选择，每种基可选择地被一个或两个基独立地从C1-6烷基，卤代C1-6烷基，卤素和CF3中选择；Y从N或CH中选择；Z从中选择其中X= CH，N，NO。
• FXR (NR1H4) binding and activity modulating compounds
  申请人：Kinzel Olaf

  公开号：US09139539B2

  公开（公告）日：2015-09-22

  The present invention relates to compounds which bind to the NR1H4 receptor (FXR) and act as agonists of FXR. The invention further relates to the use of the compounds for the preparation of a medicament for the treatment of diseases and/or conditions through binding of said nuclear receptor by said compounds and to a process for the synthesis of said compounds.

  本发明涉及结合NR1H4受体（FXR）并作为FXR激动剂的化合物。本发明进一步涉及使用这些化合物制备用于通过这些化合物结合所述核受体治疗疾病和/或病况的药物，并涉及制备这些化合物的过程。
• NOVEL FXR (NR1H4) BINDING AND ACTIVITY MODULATING AZOLES
  申请人：Gilead Sciences, Inc.

  公开号：EP3246070A1

  公开（公告）日：2017-11-22

  The present invention relates to compounds which bind to the NR1 H4 receptor (FXR) and act as agonists of FXR. The invention further relates to the use of the compounds for the preparation of a medicament for the treatment of diseases and/or conditions through binding of said nuclear receptor by said compounds and to a process for the synthesis of said compounds.

  本发明涉及与 NR1 H4 受体（FXR）结合并作为 FXR 激动剂的化合物。本发明还涉及化合物的用途，即通过所述化合物与所述核受体结合制备治疗疾病和/或病症的药物，以及所述化合物的合成工艺。