1-乙基-5-甲基-1H-吡唑-4-甲醛 | 933778-29-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-乙基-5-甲基-1H-吡唑-4-甲醛
• 中文别名: 1-乙基-5-甲基-吡唑-4-甲醛
• 英文名称: N-ethyl-1H-5-methylpyrazole-4-carboxaldehyde
• 英文别名: 1-Ethyl-5-methyl-1H-pyrazole-4-carbaldehyde；1-ethyl-5-methylpyrazole-4-carbaldehyde
• CAS: 933778-29-1
• 化学式: C₇H₁₀N₂O
• mdl: MFCD02056531
• 分子量: 138.169
• InChiKey: BVTRLDWWMDFELV-UHFFFAOYSA-N

物化性质

• 沸点：
  242.2±20.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi

反应信息

• 作为反应物：
  描述：

  1-乙基-5-甲基-1H-吡唑-4-甲醛 在 盐酸 、 iron(III) chloride hexahydrate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 134.0h， 生成
  参考文献：
  名称：

  Structure Overhaul Affords a Potent Purine PI3Kδ Inhibitor with Improved Tolerability

  摘要：

  PI3K delta catalytic activity is required for immune cell activation, and has been implicated in inflammatory diseases as well as hematological malignancies in which the AKT pathway is overactive. A purine PI3K delta inhibitor bearing a benzimidazolonepiperidine motif was found to be poorly tolerated in dog, which was attributed to diffuse vascular injury. Several strategies were implemented to mitigate this finding, including reconstruction of the benzimidazolonepiperidine selectivity motif. Structure-based design led to the identification of O- and N-linked heterocycloalkyls, with pyrrolidines being particularly ligand efficient and kinome selective, and having an improved safety pharmacology profile. A representative was advanced into a dog tolerability study where it was found to be well tolerated, with no histopathological evidence of vascular injury.

  DOI：

  10.1021/acs.jmedchem.8b01818
• 作为产物：
  描述：

  1-乙基-吡唑 在 正丁基锂 、 三氯氧磷 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 生成 1-乙基-5-甲基-1H-吡唑-4-甲醛
  参考文献：
  名称：

  [EN] QUINOLINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF CANCER
  [FR] DÉRIVÉS DE QUINOLÉINE ET LEUR UTILISATION POUR LE TRAITEMENT DU CANCER

  摘要：

  公开号：

  WO2020198567A8

文献信息

• [EN] INHIBITORS OF PI3K-DELTA AND METHODS OF THEIR USE AND MANUFACTURE<br/>[FR] INHIBITEUR DE PI3K-DELTA ET PROCÉDÉS D'UTILISATION ET DE FABRICATION CORRESPONDANTS
  申请人：EXELIXIS INC

  公开号：WO2012037226A1

  公开（公告）日：2012-03-22

  The invention is directed to Compounds of Formula I: and pharmaceutically acceptable salts or solvates thereof, as well as methods of making and using the compounds.

  这项发明涉及到式I的化合物及其药用可接受的盐或溶剂合物，以及制备和使用这些化合物的方法。
• [EN] 5-HT7 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RÉCEPTEUR 5-HT7
  申请人：LILLY CO ELI

  公开号：WO2009048765A1

  公开（公告）日：2009-04-16

  The present invention provides selective 5-HT7 receptor antagonist compounds of Formula I and their use in the treatment of migraine: where A is C(H)= or -N= and R1-7 are as defined herein.

  本发明提供了选择性5-HT7受体拮抗剂化合物的公式I及其在治疗偏头痛中的应用：其中A为C(H)=或-N=，R1-7如本文所定义。
• [EN] PURINE INHIBITORS OF HUMAN PHOSPHATIDYLINOSITOL 3-KINASE DELTA<br/>[FR] INHIBITEURS PURIQUES DE LA PHOSPHATIDYLINOSITOL 3-KINASE DELTA HUMAINE
  申请人：MERCK SHARP & DOHME

  公开号：WO2017166104A1

  公开（公告）日：2017-10-05

  The instant invention provides compounds of formula (I) which are PI3K-delta inhibitors, and as such are useful for the treatment of PI3K-delta-mediated diseases such as inflamation, asthma, COPD and cancer.

  这项即时发明提供了式(I)的化合物，这些化合物是PI3K-δ抑制剂，因此可用于治疗由PI3K-δ介导的疾病，如炎症、哮喘、慢性阻塞性肺病和癌症。
• HETEROCYCLIC COMPOUNDS AS POSITIVE MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR 2 (MGLU2 receptor)
  申请人：GENESTE Herve

  公开号：US20080300260A1

  公开（公告）日：2008-12-04

  The present invention relates to heterocyclic compounds which are positive modulators of metabotropic glutamate receptor. The present invention also relates to the use of these compounds for preparing a pharmaceutical composition and to a method of treating a medical disorder, selected from neurological and psychiatric disorders associated with glutamate dysfunction.

  本发明涉及异环化合物，这些化合物是代谢型谷氨酸受体的阳性调节剂。本发明还涉及使用这些化合物制备药物组合物以及治疗神经系统和精神疾病的方法，这些疾病与谷氨酸功能障碍有关。
• Synthesis of novel pyrazolyl derivatives of 1,3-diazaadamantane
  作者：Qnarik A. Gevorkyan、Amalia D. Arutyunyan、Gayane L. Arutyunyan、Sahak P. Gasparyan、Gevorg G. Danagulyan

  DOI：10.1007/s10593-017-2039-3

  日期：2017.2

  Pyrazole-containing derivatives of 1,3-diazaadamantane were obtained as a result of condensation of alkyl-substituted 1,5-dialkyl-3,7-diazabicyclo[3.3.1]nonan-9-ones and 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol with various N- and C-substituted pyrazolecarbaldehydes.

  通过烷基取代的1,5-二烷基-3,7-二氮杂双环[3.3.1]壬南-9-酮和1,5-二甲基-3的缩合反应，获得了含1,3-二氮杂金刚烷的吡唑衍生物。具有各种N-和C-取代的吡唑甲醛的，7，7-二氮杂双环[3.3.1] nonan-9-ol 。