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

• ChemBase编号: 438207
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(nn(c1C1CCC1)c1ccc(S(=O)(=O)N)cc1)c1ncccc1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1nc(nc1C1CCC1)c1ccccn1
• InChI: InChI=1S/C17H17N5O2S/c18-25(23,24)14-9-7-13(8-10-14)22-17(12-4-3-5-12)20-16(21-22)15-6-1-2-11-19-15/h1-2,6-12H,3-5H2,(H2,18,23,24)
• InChIKey: OEYOKGJZPOPYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.673087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8472326
• LogD (pH = 7.4): 2.8470237
• Log P: 2.8472354
• 摩尔折射率: 105.0748 cm^3
• 极化性: 37.742283 Å^3
• 极化表面积: 103.76 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: 1.98
• LOG S: -3.48
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4