3-{[1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 685166
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: n1(nc(nc1CC1C=CS(=O)(=O)C1)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(nc1CC1C=CS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2S/c1-15-7-5-6-10-18(15)23-19(13-16-11-12-26(24,25)14-16)21-20(22-23)17-8-3-2-4-9-17/h2-12,16H,13-14H2,1H3
• InChIKey: VJXTVCHNHIVQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.6622427
• LogD (pH = 7.4): 3.6622472
• Log P: 3.6622472
• 摩尔折射率: 114.5096 cm^3
• 极化性: 40.97793 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
• Acid pKa: 15.397288
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4