N-{7-methoxy-2-oxo-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinolin-6-yl}methanesulfonamide

• ChemBase编号: 692400
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(Nc1cc2c(NC(=O)CC2c2cn(nc2)CC=C)cc1OC)C
• Canonical SMILES: C=CCn1ncc(c1)C1CC(=O)Nc2c1cc(NS(=O)(=O)C)c(c2)OC
• InChI: InChI=1S/C17H20N4O4S/c1-4-5-21-10-11(9-18-21)12-7-17(22)19-14-8-16(25-2)15(6-13(12)14)20-26(3,23)24/h4,6,8-10,12,20H,1,5,7H2,2-3H3,(H,19,22)
• InChIKey: HZEWLBSTUYKKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-methoxy-2-oxo-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinolin-6-yl}methanesulfonamide
• IUPAC传统名: N-{7-methoxy-2-oxo-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-3,4-dihydro-1H-quinolin-6-yl}methanesulfonamide
• 别名: N-[4-(1-allyl-1H-pyrazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.8869143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31036752
• LogD (pH = 7.4): 0.20535561
• Log P: 0.3120197
• 摩尔折射率: 110.042 cm^3
• 极化性: 37.724663 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -3.57
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5