4-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-4H-1,2,4-triazole

• ChemBase编号: 683338
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C12(CC3(CC(C1)(CC(C2)C3)C)C)OCCn1cnnc1
• Canonical SMILES: CC12CC3CC(C1)(C)CC(C2)(C3)OCCn1cnnc1
• InChI: InChI=1S/C16H25N3O/c1-14-5-13-6-15(2,8-14)10-16(7-13,9-14)20-4-3-19-11-17-18-12-19/h11-13H,3-10H2,1-2H3
• InChIKey: YDTRLAYBKSPGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1,2,4-triazole
• 别名: 4-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7622576
• LogD (pH = 7.4): 1.762522
• Log P: 1.7625253
• 摩尔折射率: 79.7362 cm^3
• 极化性: 30.470655 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.13
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4