3-acetamido-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 361432
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(c(cn1)C(NC(=O)CCNC(=O)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CCNC(=O)C
• InChI: InChI=1S/C21H24N4O2/c1-14(24-21(27)11-12-22-16(3)26)19-13-23-25(15(19)2)20-10-6-8-17-7-4-5-9-18(17)20/h4-10,13-14H,11-12H2,1-3H3,(H,22,26)(H,24,27)
• InChIKey: GHAAZMMRVOPEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-acetamido-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(acetylamino)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.304636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7409289
• LogD (pH = 7.4): 1.7410208
• Log P: 1.741022
• 摩尔折射率: 105.8585 cm^3
• 极化性: 41.99306 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6