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

• ChemBase编号: 831536
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: S(=O)(=O)(NC(c1n(cnn1)C)C)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1nncn1C)C)N1CCNCCC1
• InChI: InChI=1S/C17H24N6O3S/c1-13(16-20-19-12-22(16)2)21-27(25,26)15-6-3-5-14(11-15)17(24)23-9-4-7-18-8-10-23/h3,5-6,11-13,18,21H,4,7-10H2,1-2H3
• InChIKey: LWRKFEWVCAPKTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.873318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7416964
• LogD (pH = 7.4): -2.109147
• Log P: -1.065137
• 摩尔折射率: 104.1064 cm^3
• 极化性: 39.479992 Å^3
• 极化表面积: 109.22 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: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.6
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4