N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 505371
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(nn(cc1)CC)C(=O)NCCOC12CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H31N3O2/c1-4-23-7-5-16(22-23)17(24)21-6-8-25-20-11-15-9-18(2,13-20)12-19(3,10-15)14-20/h5,7,15H,4,6,8-14H2,1-3H3,(H,21,24)
• InChIKey: MRAWMCZEZWPUND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8626044
• LogD (pH = 7.4): 2.8626056
• Log P: 2.8626056
• 摩尔折射率: 108.9236 cm^3
• 极化性: 37.8742 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.27
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6