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

• ChemBase编号: 516850
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCOC12CC3(CC(C1)(CC(C2)C3)C)C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H34N4O2/c1-13-16(14(2)25-24-13)17(22)18(26)23-5-6-27-21-9-15-7-19(3,11-21)10-20(4,8-15)12-21/h15,17H,5-12,22H2,1-4H3,(H,23,26)(H,24,25)
• InChIKey: NRTBWHGXQDCVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}acetamide
• 别名: 2-amino-N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.791153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.37550357
• LogD (pH = 7.4): 1.1923782
• Log P: 1.485328
• 摩尔折射率: 106.1193 cm^3
• 极化性: 41.364693 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.48
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6