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

• ChemBase编号: 336763
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: n1(c(nc(n1)CCOC)CCNS(=O)(=O)C)c1c(c(ccc1)C)C
• Canonical SMILES: COCCc1nn(c(n1)CCNS(=O)(=O)C)c1cccc(c1C)C
• InChI: InChI=1S/C16H24N4O3S/c1-12-6-5-7-14(13(12)2)20-16(8-10-17-24(4,21)22)18-15(19-20)9-11-23-3/h5-7,17H,8-11H2,1-4H3
• InChIKey: QOOIUUCDQTUEHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.219599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7929254
• LogD (pH = 7.4): 1.7928883
• Log P: 1.7929487
• 摩尔折射率: 94.998 cm^3
• 极化性: 37.03905 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.39
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7