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

• ChemBase编号: 342244
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-12-15(13(2)21-20-12)8-9-16(22)18-11-10-17(23)19-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: WNVVLJMQARMTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(phenylcarbamoyl)ethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(phenylcarbamoyl)ethyl]propanamide
• 别名: N~3~-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N~1~-phenyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.090867
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.253283
• LogD (pH = 7.4): 1.2566663
• Log P: 1.2567097
• 摩尔折射率: 91.1754 cm^3
• 极化性: 33.713955 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.58
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7