1-(2,3-dimethylphenyl)-5-(methanesulfonylmethyl)-3-phenyl-1H-1,2,4-triazole

• ChemBase编号: 496757
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n(nc(n1)c1ccccc1)c1c(c(ccc1)C)C)CS(=O)(=O)C
• Canonical SMILES: Cc1cccc(c1C)n1nc(nc1CS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-13-8-7-11-16(14(13)2)21-17(12-24(3,22)23)19-18(20-21)15-9-5-4-6-10-15/h4-11H,12H2,1-3H3
• InChIKey: OVEGQUSKTZYFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-5-(methanesulfonylmethyl)-3-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dimethylphenyl)-5-(methanesulfonylmethyl)-3-phenyl-1,2,4-triazole
• 别名: 1-(2,3-dimethylphenyl)-5-[(methylsulfonyl)methyl]-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.849524
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7769635
• LogD (pH = 7.4): 3.7769654
• Log P: 3.7769654
• 摩尔折射率: 107.2529 cm^3
• 极化性: 38.181583 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: 2.87
• LOG S: -4.14
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4