2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2-hydroxyadamantan-2-yl)methyl]acetamide

• ChemBase编号: 819193
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC1(C2CC3CC1CC(C2)C3)O
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)NCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C17H26N4O2S/c1-2-14-19-16(21-20-14)24-8-15(22)18-9-17(23)12-4-10-3-11(6-12)7-13(17)5-10/h10-13,23H,2-9H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: VSLDWBLWKGLIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2-hydroxyadamantan-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxyadamantan-2-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2-hydroxy-2-adamantyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246376
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.013349
• LogD (pH = 7.4): 1.9580193
• Log P: 2.0141158
• 摩尔折射率: 94.9862 cm^3
• 极化性: 36.544926 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 2.55
• LOG S: -3.94
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6