2-[1-(3,4-dimethylphenyl)-5-[2-(N-methylmethanesulfonamido)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 588131
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: n1(c(nc(n1)CC(=O)N)CCN(S(=O)(=O)C)C)c1cc(c(cc1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCN(S(=O)(=O)C)C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H23N5O3S/c1-11-5-6-13(9-12(11)2)21-16(7-8-20(3)25(4,23)24)18-15(19-21)10-14(17)22/h5-6,9H,7-8,10H2,1-4H3,(H2,17,22)
• InChIKey: ZJWCDGXVRUZZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,4-dimethylphenyl)-5-[2-(N-methylmethanesulfonamido)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3,4-dimethylphenyl)-5-[2-(N-methylmethanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-(1-(3,4-dimethylphenyl)-5-{2-[methyl(methylsulfonyl)amino]ethyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.467944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1078603
• LogD (pH = 7.4): 1.1078706
• Log P: 1.1078708
• 摩尔折射率: 96.9082 cm^3
• 极化性: 37.648964 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 6