N-({4-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide

• ChemBase编号: 568354
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H18N4O4S/c1-16(22(3,19)20)9-12-14-15-13(18)17(12)8-10-4-6-11(21-2)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,18)
• InChIKey: QFMDKTCHLUFROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-({4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide
• 别名: N-{[4-(4-methoxybenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.858362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15596646
• LogD (pH = 7.4): -0.15734416
• Log P: -0.15594886
• 摩尔折射率: 80.4393 cm^3
• 极化性: 31.654783 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.06
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5