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

• ChemBase编号: 683245
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CSC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CC(c1nnc([nH]1)C)NC(=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H26N4OS/c1-10(16-19-11(2)20-21-16)18-15(22)9-23-17-6-12-3-13(7-17)5-14(4-12)8-17/h10,12-14H,3-9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: IMIXCPGGYCWSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-adamantylthio)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.255411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9969122
• LogD (pH = 7.4): 0.99704105
• Log P: 0.9975817
• 摩尔折射率: 93.6524 cm^3
• 极化性: 35.906033 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5