N-{1-[1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 610419
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(nn1c1cc(ccc1)C)c1ccccc1)C(NS(=O)(=O)C)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C(NS(=O)(=O)C)C)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-13-8-7-11-16(12-13)22-18(14(2)21-25(3,23)24)19-17(20-22)15-9-5-4-6-10-15/h4-12,14,21H,1-3H3
• InChIKey: KHAAWGQCEIQWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.375465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5089793
• LogD (pH = 7.4): 3.5085666
• Log P: 3.5089862
• 摩尔折射率: 109.3852 cm^3
• 极化性: 39.39094 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: 3.27
• LOG S: -4.59
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4