3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 624679
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)NCc1cn(nc1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C18H22N4O3S/c1-14-6-8-22(9-7-14)18(23)16-4-3-5-17(10-16)26(24,25)20-12-15-11-19-21(2)13-15/h3-6,10-11,13,20H,7-9,12H2,1-2H3
• InChIKey: XWFOIFRDDBBZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.866427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1408952
• LogD (pH = 7.4): 1.1396785
• Log P: 1.1409914
• 摩尔折射率: 112.887 cm^3
• 极化性: 38.544044 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.68
• LOG S: -2.51
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4