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

• ChemBase编号: 625093
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: n1(c(nc(n1)CCc1ccccc1)C(NS(=O)(=O)C)C)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1nc(nc1C(NS(=O)(=O)C)C)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O2S/c1-15-10-12-19(16(2)14-15)25-21(17(3)24-28(4,26)27)22-20(23-25)13-11-18-8-6-5-7-9-18/h5-10,12,14,17,24H,11,13H2,1-4H3
• InChIKey: RUSQJPJXJFBOER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.999207 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.301579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3917933
• LogD (pH = 7.4): 4.3913126
• Log P: 4.3918104
• 摩尔折射率: 112.9626 cm^3

Provided by Chembridge

• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.74