4-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 740913
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(C(=O)N2CCc3c(=O)[nH][nH]c3CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C17H16N4O3/c22-15-9-12(10-3-1-2-4-13(10)18-15)17(24)21-7-5-11-14(6-8-21)19-20-16(11)23/h1-4,9H,5-8H2,(H,18,22)(H2,19,20,23)
• InChIKey: RPNFMKNNURQGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{3-oxo-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}-1H-quinolin-2-one
• 别名: 6-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.819714
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42247605
• LogD (pH = 7.4): -0.42261964
• Log P: -0.42247325
• 摩尔折射率: 101.128 cm^3
• 极化性: 32.770733 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.21
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 1