N-{[4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 753866
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: c1(n(cnn1)c1ccc(cc1)OC)CN(S(=O)(=O)C)C
• Canonical SMILES: COc1ccc(cc1)n1cnnc1CN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H16N4O3S/c1-15(20(3,17)18)8-12-14-13-9-16(12)10-4-6-11(19-2)7-5-10/h4-7,9H,8H2,1-3H3
• InChIKey: YCKKQAZYMYEEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6452728
• LogD (pH = 7.4): -0.64521694
• Log P: -0.6452162
• 摩尔折射率: 86.4277 cm^3
• 极化性: 29.9203 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.43
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4