2-(3-hydroxyadamantan-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 753204
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1(c(NC(=O)CC23CC4(CC(C3)CC(C2)C4)O)ccn1)C(C(C)C)C
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-13(2)14(3)23-17(4-5-21-23)22-18(24)11-19-7-15-6-16(8-19)10-20(25,9-15)12-19/h4-5,13-16,25H,6-12H2,1-3H3,(H,22,24)
• InChIKey: FCODSTKROZSBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-(3-hydroxy-1-adamantyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.513171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6094594
• LogD (pH = 7.4): 2.6095333
• Log P: 2.6095345
• 摩尔折射率: 109.2166 cm^3
• 极化性: 37.997765 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5