N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 821724
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)c1c[nH]nc1)C
• Canonical SMILES: O=C1CC(CNC(=O)c2c[nH]nc2)c2c(N1C)cccc2
• InChI: InChI=1S/C15H16N4O2/c1-19-13-5-3-2-4-12(13)10(6-14(19)20)7-16-15(21)11-8-17-18-9-11/h2-5,8-10H,6-7H2,1H3,(H,16,21)(H,17,18)
• InChIKey: FGGSJJKFQRXKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.017966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17915237
• LogD (pH = 7.4): 0.1690371
• Log P: 0.17930236
• 摩尔折射率: 79.1613 cm^3
• 极化性: 29.265099 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.96
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3