N-({1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)methanesulfonamide

• ChemBase编号: 600222
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: S(=O)(=O)(NCc1n(ncn1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)Cn1ncnc1CNS(=O)(=O)C
• InChI: InChI=1S/C12H16N4O2S/c1-10-3-5-11(6-4-10)8-16-12(13-9-14-16)7-15-19(2,17)18/h3-6,9,15H,7-8H2,1-2H3
• InChIKey: JOLHCSHKYWELHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.116825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46525195
• LogD (pH = 7.4): 0.46456274
• Log P: 0.46530104
• 摩尔折射率: 84.6345 cm^3
• 极化性: 28.400097 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.8
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4