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

• ChemBase编号: 479193
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(nc(nc1CCN(S(=O)(=O)C)C)c1ccccc1)c1ncccc1
• Canonical SMILES: CN(S(=O)(=O)C)CCc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-21(25(2,23)24)13-11-16-19-17(14-8-4-3-5-9-14)20-22(16)15-10-6-7-12-18-15/h3-10,12H,11,13H2,1-2H3
• InChIKey: XUYORJMCRCJEGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3036268
• LogD (pH = 7.4): 2.3036585
• Log P: 2.303659
• 摩尔折射率: 107.6028 cm^3
• 极化性: 37.908318 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.1
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5