4-(1H-imidazol-1-yl)-α,α-dimethyl-β-oxobenzenepropanoic acid methyl ester | 95644-11-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(1H-imidazol-1-yl)-α,α-dimethyl-β-oxobenzenepropanoic acid methyl ester
• 英文别名: Methyl 3-(4-imidazol-1-ylphenyl)-2,2-dimethyl-3-oxopropanoate
• CAS: 95644-11-4
• 化学式: C₁₅H₁₆N₂O₃
• 分子量: 272.304
• InChiKey: JCNSVSHLXUVMOT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 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：

  4-(1H-imidazol-1-yl)-α,α-dimethyl-β-oxobenzenepropanoic acid methyl ester 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以70%的产率得到2,4-dihydro-5-[4-(1H-imidazol-1-yl)phenyl]-4,4-dimethyl-3H-pyrazol-3-one
  参考文献：
  名称：

  Cardiotonic agents. 6. Synthesis and inotropic activity of 2,4-dihydro-5-[4-(1H-imidazol-1-yl)phenyl]-3H-pyrazol-3-ones: ring-contracted analogs of imazodan (CI-914)

  摘要：

  A series of 2,4-dihydro-5-[4-(1H-imidazol-1-yl)phenyl]-3H-pyrazol-3-ones was synthesized and evaluated for positive inotropic activity. Only compounds with two small alkyl groups at C-4 showed significant activity. The structure-activity relationships for optimal inotropic activity are presented and compared with those of the 4,5-dihydro-3(2H)-pyridazinone series. The phosphodiesterase inhibitory activity is also reported and correlated with the substitution pattern at C-4 in the pyrazolone ring.

  DOI：

  10.1021/jm00393a007
• 作为产物：
  描述：

  4-(1H-imidazol-1-yl)-β-oxobenzenepropanoic acid methyl ester 以64%的产率得到
  参考文献：
  名称：

  SIRCAR, ILA;MORRISON, GLENN C.;BURKE, SANDRA E.;SKEEAN, RICHARD;WEISHAAR,+, J. MED. CHEM., 30,(1987) N 10, 1724-1728

  摘要：

  DOI：

文献信息

• 2,4-Dihydro-5-((substituted)phenyl)-4,4-disubstituted-3H-pyrazol-3-ones, 2,4-dihydro-5-((substituted)phenyl)-4, 4-disubstituted-3H-pyrazol-3-thiones, and a process for producing the same
  申请人：WARNER-LAMBERT COMPANY

  公开号：EP0126651A2

  公开（公告）日：1984-11-28

  2,4-Dihydro-5-[(substituted]phenyl]-4,4-disubstituted--3H-pyrazol-3-one and -3-thione compounds suitable for use as cardiotonic and antihypertensive agents are disclosed. A pharmaceutical composition and a process for the preparation of the said compounds are also described.

  本发明公开了适合用作强心剂和降压药的 2,4-二氢-5-[（取代的）苯基]-4,4-二取代--3H-吡唑-3-酮和-3-硫酮化合物。此外，还描述了制备上述化合物的药物组合物和工艺。
• MORRISON, G. C.
  作者：MORRISON, G. C.

  DOI：——

  日期：——
• SIRCAR, ILA;MORRISON, GLENN C.;BURKE, SANDRA E.;SKEEAN, RICHARD;WEISHAAR,+, J. MED. CHEM., 30,(1987) N 10, 1724-1728
  作者：SIRCAR, ILA、MORRISON, GLENN C.、BURKE, SANDRA E.、SKEEAN, RICHARD、WEISHAAR,+

  DOI：——

  日期：——
• US4550119A
  申请人：——

  公开号：US4550119A

  公开（公告）日：1985-10-29
• US4526982A
  申请人：——

  公开号：US4526982A

  公开（公告）日：1985-07-02