N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 715372
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCc1c(n(nc1)C)C)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cnn(c1C)C)N1CCCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-14-16(12-19-21(14)2)13-20-26(24,25)17-8-6-7-15(11-17)18(23)22-9-4-3-5-10-22/h6-8,11-12,20H,3-5,9-10,13H2,1-2H3
• InChIKey: XVLPPIIRUMXNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(piperidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.866793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3029526
• LogD (pH = 7.4): 1.3018918
• Log P: 1.3032057
• 摩尔折射率: 112.7921 cm^3
• 极化性: 38.713863 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: 0.78
• LOG S: -2.61
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4