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

• ChemBase编号: 442421
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: n1c(n(nc1c1ccncc1)c1ccc(S(=O)(=O)N)cc1)C1COCC1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1nc(nc1C1COCC1)c1ccncc1
• InChI: InChI=1S/C17H17N5O3S/c18-26(23,24)15-3-1-14(2-4-15)22-17(13-7-10-25-11-13)20-16(21-22)12-5-8-19-9-6-12/h1-6,8-9,13H,7,10-11H2,(H2,18,23,24)
• InChIKey: FIVZBYMHKNNMNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.680338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3534821
• LogD (pH = 7.4): 1.3544158
• Log P: 1.3546383
• 摩尔折射率: 107.4423 cm^3
• 极化性: 38.43905 Å^3
• 极化表面积: 112.99 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: 1
• Log P: 0.64
• LOG S: -2.45
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 4