3-(azepane-1-carbonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 745963
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)N1CCCCCC1
• InChI: InChI=1S/C17H23N5O3S/c1-13-19-16(21-20-13)12-18-26(24,25)15-8-6-7-14(11-15)17(23)22-9-4-2-3-5-10-22/h6-8,11,18H,2-5,9-10,12H2,1H3,(H,19,20,21)
• InChIKey: VPBSUVBHZUIPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
• 别名: 3-(azepan-1-ylcarbonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.9789095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4116985
• LogD (pH = 7.4): 1.401228
• Log P: 1.4121593
• 摩尔折射率: 100.1529 cm^3
• 极化性: 37.94349 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.46
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4