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

• ChemBase编号: 743387
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1(c(nnc1)CCNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1nncn1C
• InChI: InChI=1S/C17H26N4O/c1-21-11-19-20-15(21)2-3-18-16(22)10-17-7-12-4-13(8-17)6-14(5-12)9-17/h11-14H,2-10H2,1H3,(H,18,22)
• InChIKey: UJRRAPHGLOVLAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9083797
• LogD (pH = 7.4): 0.9085486
• Log P: 0.90855074
• 摩尔折射率: 86.3631 cm^3
• 极化性: 32.834156 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 0.69
• LOG S: -2.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5