N,6-dimethyl-2-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 739775
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(Cc2cn(nc2)C(C)C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)23-11-14(9-20-23)10-22(4)19(25)16-8-18(24)21-17-6-5-13(3)7-15(16)17/h5-9,11-12H,10H2,1-4H3,(H,21,24)
• InChIKey: SPJBOASMCKTSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N,6-dimethyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.629268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.167706
• LogD (pH = 7.4): 2.1677754
• Log P: 2.1677766
• 摩尔折射率: 110.6186 cm^3
• 极化性: 36.486084 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.25
• LOG S: -2.73
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4