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

• ChemBase编号: 605571
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)CC1CCS(=O)(=O)CC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CC1CCS(=O)(=O)CC1)C1CCCCC1
• InChI: InChI=1S/C16H26N4O3S/c17-14(21)11-15-18-16(10-12-6-8-24(22,23)9-7-12)20(19-15)13-4-2-1-3-5-13/h12-13H,1-11H2,(H2,17,21)
• InChIKey: SNBYEELMTGRYFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.862692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6306189
• LogD (pH = 7.4): 0.6308098
• Log P: 0.6308122
• 摩尔折射率: 103.0614 cm^3
• 极化性: 35.873524 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.94
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 5