4-[5-cyclobutyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 495980
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1c(n(nc1C1COCC1)c1ccc(S(=O)(=O)N)cc1)C1CCC1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1nc(nc1C1CCC1)C1COCC1
• InChI: InChI=1S/C16H20N4O3S/c17-24(21,22)14-6-4-13(5-7-14)20-16(11-2-1-3-11)18-15(19-20)12-8-9-23-10-12/h4-7,11-12H,1-3,8-10H2,(H2,17,21,22)
• InChIKey: BOHCBGOGULAPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-cyclobutyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[5-cyclobutyl-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]benzenesulfonamide
• 别名: 4-[5-cyclobutyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.682533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.880381
• LogD (pH = 7.4): 1.8802937
• Log P: 1.8805022
• 摩尔折射率: 90.8127 cm^3
• 极化性: 35.638885 Å^3
• 极化表面积: 100.1 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: 1
• Log P: 0.64
• LOG S: -2.29
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 4