N-{4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide

• ChemBase编号: 823326
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(nn(c1C)CC=C)C)C1c2c(NC(=O)C1)cc(NS(=O)(=O)C)cc2
• Canonical SMILES: C=CCn1nc(c(c1C)C1CC(=O)Nc2c1ccc(c2)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-5-8-22-12(3)18(11(2)20-22)15-10-17(23)19-16-9-13(6-7-14(15)16)21-26(4,24)25/h5-7,9,15,21H,1,8,10H2,2-4H3,(H,19,23)
• InChIKey: AKAWTRREPBQOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide
• IUPAC传统名: N-{4-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl}methanesulfonamide
• 别名: N-[4-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.466976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7986447
• LogD (pH = 7.4): 0.7973159
• Log P: 0.80062246
• 摩尔折射率: 113.32 cm^3
• 极化性: 38.696613 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.58
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4