N-{2-[1-(3,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 555907
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1n(c(nc1c1ccccc1)CCN(S(=O)(=O)C)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1CCN(S(=O)(=O)C)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c1-15-10-11-18(14-16(15)2)24-19(12-13-23(3)27(4,25)26)21-20(22-24)17-8-6-5-7-9-17/h5-11,14H,12-13H2,1-4H3
• InChIKey: NLAQUKFSARZGNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9106603
• LogD (pH = 7.4): 3.9106646
• Log P: 3.9106646
• 摩尔折射率: 119.5286 cm^3
• 极化性: 42.99864 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5