2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpropanamide

• ChemBase编号: 768523
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(C(C(=O)N(CC(=O)c2ccc(cc2)O)C)C)nc(cc1C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C17H21N3O3/c1-11-9-12(2)20(18-11)13(3)17(23)19(4)10-16(22)14-5-7-15(21)8-6-14/h5-9,13,21H,10H2,1-4H3
• InChIKey: NGRJIDCZYQAZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpropanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpropanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.72926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3429594
• LogD (pH = 7.4): 1.1822898
• Log P: 1.3478515
• 摩尔折射率: 98.7793 cm^3
• 极化性: 33.18196 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5