3-酮-4-甲酸乙酯-5-甲基吡唑啉 | 125732-40-3

• 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-酮-4-甲酸乙酯-5-甲基吡唑啉
• 英文名称: 4-ethoxycarbonyl-3-methyl-3-pyrazolin-5-one
• 英文别名: ethyl 5-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate；ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
• CAS: 125732-40-3
• 化学式: C₇H₁₀N₂O₃
• 分子量: 170.168
• InChiKey: CWADBBSOZFXYQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  67.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-酮-4-甲酸乙酯-5-甲基吡唑啉 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 8.0h， 生成 4-ethoxycarbonyl-1,2,3-trimethylpyrazolin-5-one
  参考文献：
  名称：

  Jursic, Branco; Bregant, Nada, Synthetic Communications, 1989, vol. 19, # 11-12, p. 2087 - 2094

  摘要：

  DOI：
• 作为产物：
  描述：

  2,6-二甲基-4-氧代-吡喃-3,5-二羧酸二乙酯 在 甲醇 、 一水合肼 作用下， 生成 3-酮-4-甲酸乙酯-5-甲基吡唑啉
  参考文献：
  名称：

  Palazzo; Liverani, Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1911, vol. <5> 20 II, p. 57

  摘要：

  DOI：

文献信息

• 1,5,7-TRISUBSTITUTED ISOQUINOLINE DERIVATIVES, PREPARATION THEREOF, AND USE THEREOF IN MEDICINES
  申请人：SHANGHAI HAIYAN PHARMACEUTICAL TECHNOLOGY CO., LTD.

  公开号：US20200262813A1

  公开（公告）日：2020-08-20

  The present disclosure relates to 1,5,7-trisubstituted isoquinoline derivatives, their preparation and pharmaceutical use. In particular, the present disclosure discloses a compound of formula (I) or a pharmaceutically acceptable salt, stereoisomer, solvate or prodrug thereof, and a preparation method and use thereof. The definitions of the groups in the formula can be found in the specification and claims.

  本公开涉及1,5,7-三取代异喹啉衍生物、其制备方法和药物用途。特别是，本公开披露了公式(I)的化合物或其药用可接受的盐、立体异构体、溶剂化物或前药，以及其制备方法和用途。公式的组的定义可以在说明书和权利要求中找到。
• Organic compounds
  申请人：Bruce Ian

  公开号：US20100035874A1

  公开（公告）日：2010-02-11

  There are described pyrazolo[5.1-b]oxazole derivatives useful as corticotropin releasing factor (CRF 1 ) receptor antagonists.

  描述了作为促肾上腺皮质激素释放因子（CRF1）受体拮抗剂有用的吡唑并[5.1-b]噁唑衍生物。
• PYRAZOLOOXAZOLE COMPOUND
  申请人：SHIN Kogyoku

  公开号：US20110086898A1

  公开（公告）日：2011-04-14

  A compound represented by the formula (I) or pharmacologically acceptable salt thereof exhibits an excellent CRF receptor antagonism. wherein R 1 and R 2 are the same or different and are a hydrogen atom, a C1-6 alkyl group, a cyclic group selected from a C3-6 cycloalkyl group, a tetrahydropyranyl group, a dihydropyranyl group, a tetrahydrofuryl group, a dioxanyl group, a tetrahydrothienyl group, a dithianyl group and a hexahydrothiepinyl group, a C1-6 alkyl group substituted with a cyclic group selected from a C3-6 cycloalkyl group, a tetrahydropyranyl group, a dihydropyranyl group, a tetrahydrofuryl group, a dioxanyl group, a tetrahydrothienyl group, a dithianyl group and a hexahydrothiepinyl group, etc; R 3 , R 4 and R 5 are the same or different and are a hydrogen atom, a C1-6 alkyl group, a C3-6 cycloalkyl group, a C1-6 alkoxy group, a C1-6 alkoxy-C1-6 alkyl group, a C3-6 cycloalkoxy-C1-6 alkyl group or a halogen atom; R 6 is a hydrogen atom or a C1-6 alkyl group; and R 7 is a C1-6 alkyl group, a C1-6 alkoxy group or a C1-6 alkylthio group.

  化合物的分子式为（I）或其药理学上可接受的盐表现出优异的CRF受体拮抗作用。其中R1和R2相同或不同，是氢原子，C1-6烷基，从C3-6环烷基组中选择的环烷基，四氢吡喃基，二氢吡喃基，四氢呋喃基，二氧杂环丙基，四氢噻吩基，二硫杂环基和六氢噻吩基，被C1-6烷基取代的从C3-6环烷基组中选择的环烷基，四氢吡喃基，二氢吡喃基，四氢呋喃基，二氧杂环丙基，四氢噻吩基，二硫杂环基和六氢噻吩基等；R3，R4和R5相同或不同，是氢原子，C1-6烷基，C3-6环烷基，C1-6烷氧基，C1-6烷氧基-C1-6烷基，C3-6环烷氧基-C1-6烷基或卤素原子；R6是氢原子或C1-6烷基；R7是C1-6烷基，C1-6烷氧基或C1-6烷基硫基。
• Pyrazolesulfonylurea derivative, preparation thereof, herbicide containing said derivative as active ingredient and herbicidal method by use thereof
  申请人：NISSAN CHEMICAL INDUSTRIES LTD.

  公开号：EP0087780A2

  公开（公告）日：1983-09-07

  Disclosed is a novel pyrazolesulfonylurea derivative represented by the formula (I), preparation thereof, a herbicide containing said derivative as an active ingredient and a herbicidal method by use thereof. (wherein A, B, C, D, X, Y and Z are as defined in the specification)

  本发明公开了一种由式（I）表示的新型吡唑磺酰脲衍生物、其制备方法、一种含有上述衍生物作为活性成分的除草剂以及使用该衍生物的除草方法。 (其中 A、B、C、D、X、Y 和 Z 如说明书中所定义）
• PYRAZOLOXAZOLE COMPOUND
  申请人：Eisai R&D Management Co., Ltd.

  公开号：EP2487177A1

  公开（公告）日：2012-08-15

  A compound represented by the formula (I) or pharmacologically acceptable salt thereof exhibits an excellent CRF receptor antagonism. wherein R1 and R2 are the same or different and are a hydrogen atom, a C1-6 alkyl group, a cyclic group selected from a C3-6 cycloalkyl group, a tetrahydropyranyl group, a dihydropyranyl group, a tetrahydrofuryl group, a dioxanyl group, a tetrahydrothienyl group, a dithianyl group and a hexahydrothiepinyl group, a C1-6 alkyl group substituted with a cyclic group selected from a C3-6 cycloalkyl group, a tetrahydropyranyl group, a dihydropyranyl group, a tetrahydrofuryl group, a dioxanyl group, a tetrahydrothienyl group, a dithianyl group and a hexahydrothiepinyl group, etc; R3, R4 and R5 are the same or different and are a hydrogen atom, a C1-6 alkyl group, a C3-6 cycloalkyl group, a C1-6 alkoxy group, a C1-6 alkoxy-C1-6 alkyl group, a C3-6 cycloalkoxy-C1-6 alkyl group or a halogen atom; R6 is a hydrogen atom or a C1-6 alkyl group; and R7 is a C1-6 alkyl group, a C1-6 alkoxy group or a C1-6 alkylthio group.

  式 (I) 所代表的化合物或其药理可接受盐具有极佳的 CRF 受体拮抗作用。 其中 R1 和 R2 相同或不同，并且是氢原子、C1-6 烷基、选自 C3-6 环烷基的环基、四氢吡喃基、二氢吡喃基、四氢糠基、二噁烷基、四氢噻吩基、二噻吩基和六氢噻吩基、被环状基团取代的 C1-6 烷基，环状基团选自 C3-6 环烷基、四氢吡喃基、二氢吡喃基、四氢糠基、二氧杂环戊基、四氢噻吩基、二噻吩基和六氢噻吩基等；R3、R4 和 R5 相同或不同，并且是氢原子、C1-6 烷基、C3-6 环烷基、C1-6 烷氧基、C1-6 烷氧基-C1-6 烷基、C3-6 环烷氧基-C1-6 烷基或卤原子；R6 是氢原子或 C1-6 烷基；以及 R7 是 C1-6 烷基、C1-6 烷氧基或 C1-6 烷硫基。