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

• ChemBase编号: 865142
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O4/c25-18-11-17(21-16-5-2-1-4-15(16)18)20(28)23-8-3-9-24-14(12-23)10-13(22-24)6-7-19(26)27/h1-2,4-5,10-11H,3,6-9,12H2,(H,21,25)(H,26,27)
• InChIKey: KHRFVJZMFSCVPE-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,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9824264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.395228
• LogD (pH = 7.4): -2.0879173
• Log P: 1.1349679
• 摩尔折射率: 115.7143 cm^3
• 极化性: 38.248314 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: 1.2
• LOG S: -3.0
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4