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

• ChemBase编号: 733652
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCS(=O)(=O)CC1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1C1CCS(=O)(=O)CC1)CC(=O)N
• InChI: InChI=1S/C18H24N4O3S/c1-2-13-3-5-14(6-4-13)12-22-18(20-17(21-22)11-16(19)23)15-7-9-26(24,25)10-8-15/h3-6,15H,2,7-12H2,1H3,(H2,19,23)
• InChIKey: ZGPXDTYGPGYAPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.487457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3886683
• LogD (pH = 7.4): 1.388689
• Log P: 1.3886893
• 摩尔折射率: 111.7269 cm^3
• 极化性: 38.792538 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6