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

• ChemBase编号: 745575
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1c3c(NC(=O)C1)cccc3)C2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H20N4O4/c24-17-10-15(14-3-1-2-4-16(14)20-17)19(27)22-7-8-23-13(11-22)9-12(21-23)5-6-18(25)26/h1-4,9,15H,5-8,10-11H2,(H,20,24)(H,25,26)
• InChIKey: QYFKMTWRIRYFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.845349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4259032
• LogD (pH = 7.4): -3.006267
• Log P: 0.23681515
• 摩尔折射率: 108.9507 cm^3
• 极化性: 36.67061 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: -0.39
• LOG S: -2.86
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4