N-[1-(3-hydroxyadamantan-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 669157
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(=O)CCn1ncnc1)C
• Canonical SMILES: O=C(NC(C12CC3CC(C1)CC(C2)(C3)O)C)CCn1cncn1
• InChI: InChI=1S/C17H26N4O2/c1-12(20-15(22)2-3-21-11-18-10-19-21)16-5-13-4-14(6-16)8-17(23,7-13)9-16/h10-14,23H,2-9H2,1H3,(H,20,22)
• InChIKey: GJIQCYKUOABJSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.653633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3733301
• LogD (pH = 7.4): 0.37357005
• Log P: 0.37357312
• 摩尔折射率: 97.9238 cm^3
• 极化性: 33.546585 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.88
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5