5-异丙基-2-甲基-2,4-二氢-3H-吡唑-3-酮 | 31272-05-6

• 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-异丙基-2-甲基-2,4-二氢-3H-吡唑-3-酮
• 英文名称: 4,5-dihydro-1-methyl-3-isopropyl-5H-pyrazol-5-one
• 英文别名: 3,4-Dihydro-5-isopropyl-2-methyl-2H-pyrazol-3-on；3-isopropyl-1-methyl-1H-pyrazol-5(4H)-one；3-isopropyl-1-methyl-5-pyrazolone；5-isopropyl-2-methyl-1,2-dihydro-pyrazol-3-one；5-isopropyl-2-methyl-2,4-dihydro-3H-pyrazol-3-one；1-Methyl-3-isopropyl-2-pyrazolin-5-on；1-methyl-3-(propan-2-yl)-4,5-dihydro-1H-pyrazol-5-one；2-methyl-5-propan-2-yl-4H-pyrazol-3-one
• CAS: 31272-05-6
• 化学式: C₇H₁₂N₂O
• mdl: MFCD09028466
• 分子量: 140.185
• InChiKey: WPQPFSSBBYCLEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  5-异丙基-2-甲基-2,4-二氢-3H-吡唑-3-酮 在 三氯氧磷 作用下， 反应 16.0h， 以77%的产率得到5-chloro-3-isopropyl-1-methyl-1H-pyrazole
  参考文献：
  名称：

  血小板活化因子的新型拮抗剂。2.有效和长效的2-甲基-1-苯基咪唑并[4,5-c]吡啶的[1,5]苯并二氮杂和[1,4]二氮杂衍生物的合成及构效关系。

  摘要：

  针对血小板活化因子（PAF）拮抗剂的三种新型结构类型，描述了体外活性，口服药效和体内作用时间的优化：[1,5]苯并二氮杂5-12，其上还带有多种其他杂环稠合的吡啶并[2,3-b] [1,4]-二氮杂酮13-26和吡唑并[3,4-b] [1,4]二氮杂酮27-46。化合物5-12通过精制[1,5]苯并二氮杂-2-硫酮47和48制备，而13-46通过多种2,3-二氨基吡啶和4,5-二氨基吡唑衍生物与4′-（2-甲基咪唑并[4，5-c]吡啶-1-基）苯甲酰基乙酸乙酯（53）。在某些二氮杂衍生物中观察到亚胺-烯胺互变异构现象的存在并进行了讨论。评估了结构活性关系，其中通过测定抑制PAF诱导的兔洗涤血小板聚集所需的化合物浓度（IC50）在体外测量PAF拮抗剂活性，并通过确定保护小鼠免于口服的口服剂量（ED50）在体内测量PAF拮抗剂活性。致命注射PAF。另外，通过确定完全抑制离体PAF诱导的全血聚集

  DOI：

  10.1021/jm00018a012
• 作为产物：
  描述：

  3-甲基-1-丁炔 在 甲基锂 作用下， 以 甲醇 、 水 为溶剂， 反应 72.33h， 生成 5-异丙基-2-甲基-2,4-二氢-3H-吡唑-3-酮
  参考文献：
  名称：

  Cyclocondensation of alkylhydrazines and .beta.-substituted acetylenic esters: synthesis of 3-hydroxypyrazoles

  摘要：

  Addition of monosubstituted alkylhydrazines to acetylenic esters with either electron-withdrawing or sterically bulky beta-substituents afforded 1-alkyl-3-hydroxy-5-substituted-pyrazoles 1 as the major regioisomeric product. By comparison, the classical cyclocondensation of alkylhydrazines with beta-keto esters gives the regioisomeric pyrazol-5-ones 2. The reaction solvent employed in these cyclocondensations can have a profound effect on regioisomeric product ratios. Addition of methylhydrazine to 5g in methylene chloride gave regiospecific formation of pyrazolinone 2o, whereas addition in water-methanol mixtures afforded hydroxypyrazole 1o as the major product. Structural assignment of regioisomers 1 and 2 are based on C-13 NMR chemical shifts, long-range heteronuclear coupling constants, and comparisons with regiochemically known hydroxypyrazoles and/or pyrazolinones. Additions of acetylene 5b to 1,1-dimethylhydrazine afforded either acyclic enehydrazone 12 or pyrazolium betaine 13 depending on the reaction conditions.

  DOI：

  10.1021/jo00047a021

文献信息

• PYRAZOLE COMPOUND
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP2128138A1

  公开（公告）日：2009-12-02

  The present invention aims to provide an agent for the prophylaxis or treatment of diabetes, which has a superior hypoglycemic action, and is associated with a fewer side effects such as body weight gain and the like. The present invention relates to an agent for the prophylaxis or treatment of diabetes comprising a compound represented by the formula: wherein each symbol is as defined in the description, or a salt thereof, or a prodrug thereof.

  本发明旨在提供一种用于预防或治疗糖尿病的药物，具有优越的降血糖作用，并且与较少的副作用，如体重增加等相关。本发明涉及一种用于预防或治疗糖尿病的药物，包括由以下式表示的化合物：其中每个符号如描述中所定义，或其盐，或其前药。
• PHOTOPOLYMERIZABLE COMPOSITION
  申请人：Kyowa Hakko Chemical Co., Ltd.

  公开号：EP1493757A1

  公开（公告）日：2005-01-05

  The invention provides a photopolymerizable composition having a high photosensitivity, which comprises a metal complex of a squarylium compound, a radical generator, and a compound having at least one ethylenically unsaturated double bond. The photopolymerizable composition of the present invention is advantageously used for a visible laser recording material such as a PS (Presensitized Plate) for laser direct plate-making, a dry film resist, a digital proof, a hologram, or the like, a panchromatic sensitive material (e.g., a sensitive material for a color hologram and a sensitive material used for full-color display and containing a photopolymerizable composition in a microcapsule), paints, adhesives, and so on.

  本发明提供了一种具有高光敏性的可光聚合组合物，它由鳞片化合物的金属复合物、自由基发生器和至少具有一个乙烯不饱和双键的化合物组成。 本发明的可光敏聚合组合物可以很好地用于可见激光记录材料，如用于激光直接制版的 PS（预感光板）、干膜抗蚀剂、数字打样、全息图或类似材料、全色感光材料（例如，用于彩色全息图的感光材料和用于全色显示并在微胶囊中含有可光敏聚合组合物的感光材料）、涂料、粘合剂等。
• Metal complex type squarylium compounds and optical recording media made by using the same
  申请人：——

  公开号：US20030187272A1

  公开（公告）日：2003-10-02

  An object of the present invention is to provide a material having spectroscopic properties, light resistance, solubility and thermal decomposition properties suitable for recording for DVD-R. More specifically, the present invention provides squarylium compounds in a state of a metal complex represented by the general formula (I): 1 wherein, R 1 and R 2 are the same or different, and represent an alkyl group optionally having a substituent, an aralkyl group optionally having a substituent, an aryl group optionally having a substituent, or a heterocyclic group optionally having a substituent; Q represents a metal atom with a coordination ability; q represents 2 or 3; and A represents an aryl group optionally having a substituent, a heterocyclic group optionally having a substituent, or Y═CH— wherein Y represents an aryl group optionally having a substituent or a heterocyclic group optionally having a substituent.

  本发明的目的是提供一种具有光谱特性、耐光性、溶解性和热分解特性的材料，适于 DVD-R 的记录。更具体地说，本发明提供了通式（I）所代表的金属络合物状态的鳞片化合物： 1 其中，R 1 和 R 2 代表具有配位能力的金属原子；q 代表 2 或 3；A 代表具有取代基的芳基、具有取代基的杂环基或 Y═CH-，其中 Y 代表具有取代基的芳基或具有取代基的杂环基。
• Photopolymerizable composition
  申请人：Yamaoka Tsuguo

  公开号：US20050164120A1

  公开（公告）日：2005-07-28

  The invention provides a photopolymerizable composition having a high photosensitivity, which comprises a metal complex of a squarylium compound, a radical generator, and a compound having at least one ethylenically unsaturated double bond. The photopolymerizable composition of the present invention is advantageously used for a visible laser recording material such as a PS (Presensitized Plate) for laser direct plate-making, a dry film resist, a digital proof, a hologram, or the like, a panchromatic sensitive material (e.g., a sensitive material for a color hologram and a sensitive material used for full-color display and containing a photopolymerizable composition in a microcapsule), paints, adhesives, and so on.

  本发明提供了一种具有高光敏性的可光聚合组合物，它由鳞片化合物的金属复合物、自由基发生器和至少具有一个乙烯不饱和双键的化合物组成。本发明的可光敏聚合组合物可以很好地用于可见激光记录材料，如用于激光直接制版的 PS（预感光板）、干膜抗蚀剂、数字打样、全息图或类似材料、全色感光材料（例如，用于彩色全息图的感光材料和用于全色显示并在微胶囊中含有可光敏聚合组合物的感光材料）、涂料、粘合剂等。
• A copper-catalyzed asymmetric Friedel–Crafts hydroxyalkylation of pyrazole-4,5-diones with 5-aminoisoxazoles
  作者：Siyu Gao、Xiang Sun、Sijie Peng、Zhenggen Zha、Qi Sun、Zhiyong Wang

  DOI：10.1039/d4ob00322e

  日期：——

  An asymmetric Friedel–Crafts hydroxyalkylation reaction of 5-aminoisoxazoles with pyrazole-4,5-diones was developed under the catalysis of 5% chiral copper complexes. This reaction exhibits functional group tolerance and excellent enantioselectivity. Moreover, the reaction can be scaled up and its mechanism was studied.

  在 5% 手性铜配合物的催化下，开发了 5-氨基异恶唑与吡唑-4,5-二酮的不对称弗里德尔-克来福特羟烷基化反应。该反应表现出官能团耐受性和优异的对映选择性。此外，该反应可以放大并研究其机理。