5-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole

• ChemBase编号: 770829
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1(c(nc(n1)C)Cc1ccc(S(=O)(=O)C)cc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-13-5-4-6-16(11-13)21-18(19-14(2)20-21)12-15-7-9-17(10-8-15)24(3,22)23/h4-11H,12H2,1-3H3
• InChIKey: QJEHJFZYDCZXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-(3-methylphenyl)-1,2,4-triazole
• 别名: 3-methyl-1-(3-methylphenyl)-5-[4-(methylsulfonyl)benzyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.701672
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2071404
• LogD (pH = 7.4): 3.2072866
• Log P: 3.2072885
• 摩尔折射率: 96.4256 cm^3
• 极化性: 37.376553 Å^3
• 极化表面积: 64.85 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: 0
• Log P: 2.66
• LOG S: -3.96
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4