2-(adamantan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]acetamide

• ChemBase编号: 535799
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31N3O/c1-13-4-15(3)23(22-13)12-14(2)21-19(24)11-20-8-16-5-17(9-20)7-18(6-16)10-20/h4,14,16-18H,5-12H2,1-3H3,(H,21,24)
• InChIKey: RYIKPDPPIZEZCU-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-1-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.751444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.703269
• LogD (pH = 7.4): 2.7061942
• Log P: 2.7062316
• 摩尔折射率: 106.8088 cm^3
• 极化性: 37.304165 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.7
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5