2-(adamantan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 843073
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(C(N(C(=O)CC23CC4CC(C3)CC(C2)C4)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31N3O/c1-12-19(13(2)22-21-12)14(3)23(4)18(24)11-20-8-15-5-16(9-20)7-17(6-15)10-20/h14-17H,5-11H2,1-4H3,(H,21,22)
• InChIKey: OTBREXDXJSZZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.012284
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7262728
• LogD (pH = 7.4): 2.7289495
• Log P: 2.7289836
• 摩尔折射率: 97.0131 cm^3
• 极化性: 37.300797 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4