5-isopropyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid ethyl ester | 338959-54-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-isopropyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
• 英文别名: 5-Isopropyl-1-(4-methoxyphenyl)pyrazol-4-carboxylic acid ethyl ester；ethyl 1-(4-methoxyphenyl)-5-isopropylpyrazole-4-carboxylate；ethyl 5-isopropyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate；ethyl 1-(4-methoxyphenyl)-5-propan-2-ylpyrazole-4-carboxylate
• CAS: 338959-54-9
• 化学式: C₁₆H₂₀N₂O₃
• 分子量: 288.346
• InChiKey: DELYOEJMPWXGKL-UHFFFAOYSA-N

物化性质

• 熔点：
  63-66 °C
• 沸点：
  411.0±40.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  53.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-isopropyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid ethyl ester 在 manganese(IV) oxide 、 lithium aluminium tetrahydride 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 70.0h， 生成 ethyl 3-[5-isopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]acrylate
  参考文献：
  名称：

  NITROGEN-CONTAINING AROMATIC HETEROCYCLYL COMPOUND

  摘要：

  公开号：

  EP2308838B1
• 作为产物：
  描述：

  N,N-二甲基甲酰胺二甲基缩醛 、 异丁酰乙酸乙酯 、 (4-甲氧基苯基)肼 在 2,2,2-三氟乙醇 作用下， 反应 0.5h， 以97%的产率得到5-isopropyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
  参考文献：
  名称：

  在2,2,2-三氟乙醇中的无催化剂一锅合成1,4,5-三取代的吡唑

  摘要：

  通过在不使用2,2,2-三氟乙醇的条件下将β-二羰基，N，N-二甲基甲酰胺二甲基乙缩醛（DMFDMA）和肼衍生物缩合的简单，有效的三组分一锅法合成1,4,5-三取代的吡唑描述了任何催化剂和活化。

  DOI：

  10.1016/j.jfluchem.2011.07.014

文献信息

• Isoquinoline and quinazoline derivatives having a combined 5HT1A, 5HT1B, and 5HT1D receptor activity
  申请人：Gaster Mary Laramie

  公开号：US20050239797A1

  公开（公告）日：2005-10-27

  The invention relates to novel isoquinoline and quinazoline derivatives having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of various disorders.

  本发明涉及具有药理活性的新异喹啉和喹唑啉衍生物，其制备方法，含有它们的组合物以及它们在治疗各种疾病中的应用。
• ISOQUINOLINE AND QUINAZOLINE DEIVATIVES HAVING A COMBINED 5HT1A, 5HT1B AND 5HT1D RECEPTOR ACTIVITY
  申请人：SmithKline Beecham plc

  公开号：EP1228043B1

  公开（公告）日：2005-01-12
• US8648103B2
  申请人：——

  公开号：US8648103B2

  公开（公告）日：2014-02-11
• US9150563B2
  申请人：——

  公开号：US9150563B2

  公开（公告）日：2015-10-06
• [EN] ISOQUINOLINE AND QUINAZOLINE DERIVATIVES HAVING A COMBINED 5HT1A, 5HT1B AND 5HT1D RECEPTOR ACTIVITY<br/>[FR] DERIVES D'ISOQUINOLINE ET DE QUINAZOLINE DOTES D'UNE ACTIVITE COMBINEE DE RECEPTEUR 5HT1A, 5HT1B ET 5HT1D
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO2001032626A1

  公开（公告）日：2001-05-10

  The invention relates to novel isoquinoline and quinazoline derivatives of formula (I) having 5HT1A, 5HT1B and 5HT1D receptor affinity, processes for their preparation, to compositions containing them and to their use in the treatment of various disorders in which R1 is selected from a group of formula (i) where P1 is phenyl, naphthyl, a 5 or 6 membered heteroaryl ring containing 1 to 3 heteroatoms selected from oxygen, nitrogen and sulphur, a benzofused heterocyclic ring containing 1 to 3 heteroatoms selected from oxygen, nitrogen and sulphur, or a pyridofused heterocyclic ring containing 1 to 3 nitrogen atoms; Ra is halogen, C¿1-6?alkyl, C3-6cycloyalkyl, CF3, C1-6alkoxy, OCF3, hydroxy, cyano, nitro, hydroxyC1-6alkyl, COC1-6alkyl, CO2R?5, SO¿2R?5, NR5R6, CONR5R6¿, and SO¿2NR?5R6 where R?5 and R6¿ are independently hydrogen or C¿1-6?alkyl; n is 0,1,2 or 3; or group of formula (ii) in which P?2 and P3¿ are independently as defined for P1 above; R?b and Rc¿ are independently as defined for Ra above; p and q are independently as defined for n above; L is a single bond or NH; R2 is hydrogen or together with the group R3 forms a further group -CH = CH- or (CR7R8)2 where R?7 and R8¿ are independently hydrogen or C¿1-6?alkyl; R?3¿ is hydrogen or together with R2 forms a further group as defined above; Y is N or CH; X is N or CH; R4 is hydrogen or C¿1-6?alkyl.