3-(azepane-1-carbonyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 534291
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N(Cc1n[nH]cc1)C)c1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1n[nH]cc1)C)N1CCCCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-21(14-16-9-10-19-20-16)26(24,25)17-8-6-7-15(13-17)18(23)22-11-4-2-3-5-12-22/h6-10,13H,2-5,11-12,14H2,1H3,(H,19,20)
• InChIKey: DKDRCCHOJDACDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-(azepan-1-ylcarbonyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 14.174715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7296284
• LogD (pH = 7.4): 1.7296841
• Log P: 1.729685
• 摩尔折射率: 101.4019 cm^3
• 极化性: 38.86931 Å^3
• 极化表面积: 86.37 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: 1.51
• LOG S: -3.23
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4