N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 752699
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H22N4O2/c24-18(10-9-16-13-6-2-4-8-15(13)22-23-16)21-17-11-19(25)20-14-7-3-1-5-12(14)17/h1,3,5,7,17H,2,4,6,8-11H2,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: LOFGGJQYPUNEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.435921
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8261508
• LogD (pH = 7.4): 1.8270248
• Log P: 1.8270364
• 摩尔折射率: 96.7489 cm^3
• 极化性: 35.939053 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.78
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4