N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 728340
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1n(cc(c1)CCC(=O)NCCOC12CC3(CC(C1)(CC(C2)C3)C)C)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H33N3O2/c1-19-8-17-9-20(2,13-19)15-21(10-17,14-19)26-7-6-22-18(25)5-4-16-11-23-24(3)12-16/h11-12,17H,4-10,13-15H2,1-3H3,(H,22,25)
• InChIKey: NBJBYCBUCKPTJF-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-4-yl)propanamide
• IUPAC传统名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.749961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.544578
• LogD (pH = 7.4): 2.54468
• Log P: 2.5446813
• 摩尔折射率: 113.1994 cm^3
• 极化性: 39.917625 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