2-[5-(1,1-dioxo-1λ6-thian-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 638988
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)C1CS(=O)(=O)CCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCCS(=O)(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c18-15(22)11-16-19-17(14-7-4-10-25(23,24)12-14)21(20-16)9-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,18,22)
• InChIKey: ANQSBFZSVJZRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1,1-dioxo-1λ^6-thian-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1,1-dioxo-1λ^6-thian-3-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.472142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88886076
• LogD (pH = 7.4): 0.88888216
• Log P: 0.8888824
• 摩尔折射率: 106.6857 cm^3
• 极化性: 36.96138 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.99
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6