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

• ChemBase编号: 841859
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1(c(nc(n1)C)CC1CCS(=O)(=O)CC1)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1nn(c(n1)CC1CCS(=O)(=O)CC1)c1cccc(c1C)C
• InChI: InChI=1S/C17H23N3O2S/c1-12-5-4-6-16(13(12)2)20-17(18-14(3)19-20)11-15-7-9-23(21,22)10-8-15/h4-6,15H,7-11H2,1-3H3
• InChIKey: WNXLLNVKEUSTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{[2-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-1λ^6-thiane-1,1-dione
• 别名: 1-(2,3-dimethylphenyl)-5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-3-methyl-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): 2.544681
• LogD (pH = 7.4): 2.5449514
• Log P: 2.5449548
• 摩尔折射率: 93.4216 cm^3
• 极化性: 36.22651 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.49
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3