3-[5-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 699468
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N4O4/c24-17-10-16(20-15-4-2-1-3-14(15)17)19(27)22-7-8-23-13(11-22)9-12(21-23)5-6-18(25)26/h1-4,9-10H,5-8,11H2,(H,20,24)(H,25,26)
• InChIKey: GUEOVFOZEXKTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(4-oxo-1,4-dihydro-2-quinolinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8884249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5464726
• LogD (pH = 7.4): -2.1991777
• Log P: 1.0750083
• 摩尔折射率: 110.8489 cm^3
• 极化性: 36.41676 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.56
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4