N-[4-methyl-2-(1-methyl-1H-pyrazol-4-yl)phenyl]propanamide

• ChemBase编号: 724781
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(c2c(NC(=O)CC)ccc(c2)C)cn(nc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1c1cnn(c1)C)C
• InChI: InChI=1S/C14H17N3O/c1-4-14(18)16-13-6-5-10(2)7-12(13)11-8-15-17(3)9-11/h5-9H,4H2,1-3H3,(H,16,18)
• InChIKey: OOGNRQFTXMYMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-2-(1-methyl-1H-pyrazol-4-yl)phenyl]propanamide
• IUPAC传统名: N-[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]propanamide
• 别名: N-[4-methyl-2-(1-methyl-1H-pyrazol-4-yl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.635082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.499942
• LogD (pH = 7.4): 2.4999979
• Log P: 2.4999988
• 摩尔折射率: 84.6287 cm^3
• 极化性: 28.348795 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.04
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3