N-{4-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 577823
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(nc(n1)C)c1ccc(NS(=O)(=O)CC)cc1)c1ncccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C16H17N5O2S/c1-3-24(22,23)20-14-9-7-13(8-10-14)16-18-12(2)19-21(16)15-6-4-5-11-17-15/h4-11,20H,3H2,1-2H3
• InChIKey: UWZRRHVQELGBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{4-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]phenyl}ethanesulfonamide
• 别名: N-[4-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)phenyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.382401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3082943
• LogD (pH = 7.4): 2.3043184
• Log P: 2.3084292
• 摩尔折射率: 103.032 cm^3
• 极化性: 35.976738 Å^3
• 极化表面积: 89.77 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: 2.14
• LOG S: -3.53
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4