N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 478121
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1(nccc1CCC(=O)NCCOC12CC3(CC(C1)(CC(C2)C3)C)C)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H33N3O2/c1-19-10-16-11-20(2,13-19)15-21(12-16,14-19)26-9-8-22-18(25)5-4-17-6-7-23-24(17)3/h6-7,16H,4-5,8-15H2,1-3H3,(H,22,25)
• InChIKey: YIRQVGJAVUPOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.752151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3086557
• LogD (pH = 7.4): 2.3087735
• Log P: 2.3087752
• 摩尔折射率: 113.2309 cm^3
• 极化性: 39.918026 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7