3-(3,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 686886
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1[nH]cc(c1)CCN(C(=O)CCc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CCC(=O)N(CCc2c[nH]nc2)C)cc(c1)C
• InChI: InChI=1S/C17H23N3O/c1-13-8-14(2)10-15(9-13)4-5-17(21)20(3)7-6-16-11-18-19-12-16/h8-12H,4-7H2,1-3H3,(H,18,19)
• InChIKey: KJZWAIILKQZVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0399923
• LogD (pH = 7.4): 3.0401316
• Log P: 3.0401335
• 摩尔折射率: 86.7196 cm^3
• 极化性: 32.516525 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6