3-[5-(8-hydroxyquinoline-7-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 757004
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)c(c2ncccc2cc1)O
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C19H18N4O4/c24-16(25)6-4-13-10-14-11-22(8-9-23(14)21-13)19(27)15-5-3-12-2-1-7-20-17(12)18(15)26/h1-3,5,7,10,26H,4,6,8-9,11H2,(H,24,25)
• InChIKey: FZBIRSFDGKWSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(8-hydroxyquinoline-7-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(8-hydroxyquinoline-7-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(8-hydroxy-7-quinolinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9630713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10270972
• LogD (pH = 7.4): -1.797534
• Log P: 1.0888269
• 摩尔折射率: 107.7413 cm^3
• 极化性: 37.638725 Å^3
• 极化表面积: 108.55 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: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.58
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4