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

• ChemBase编号: 453908
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1(nc(nc1CC1CS(=O)(=O)CC1)c1ccccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1CC1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-15-8-9-19(12-16(15)2)24-20(13-17-10-11-27(25,26)14-17)22-21(23-24)18-6-4-3-5-7-18/h3-9,12,17H,10-11,13-14H2,1-2H3
• InChIKey: BYFHZSXRTQCWQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0410204
• LogD (pH = 7.4): 4.041025
• Log P: 4.041025
• 摩尔折射率: 119.5303 cm^3
• 极化性: 42.980473 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: 3.33
• LOG S: -4.82
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4