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

• ChemBase编号: 335094
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C20H24N4O4/c1-22-17-5-3-2-4-13(17)10-16(19(22)27)20(28)23-8-9-24-15(12-23)11-14(21-24)6-7-18(25)26/h10-11H,2-9,12H2,1H3,(H,25,26)
• InChIKey: PMQPUQFZHYMPBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8884482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3467376
• LogD (pH = 7.4): -2.9475179
• Log P: 0.274032
• 摩尔折射率: 114.9651 cm^3
• 极化性: 38.766468 Å^3
• 极化表面积: 95.74 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: 1
• Log P: -0.29
• LOG S: -3.06
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 4