N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 506567
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(cn(nc1)C)C(NC(=O)CC(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)NC(c1cnn(c1)C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H20N4O2/c1-11-4-6-14(7-5-11)19-16(22)8-15(21)18-12(2)13-9-17-20(3)10-13/h4-7,9-10,12H,8H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: NBXVYJDHTPRUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N'-(4-methylphenyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]propanediamide
• 别名: N-(4-methylphenyl)-N'-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.192817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.602171
• LogD (pH = 7.4): 1.602246
• Log P: 1.6022477
• 摩尔折射率: 96.96 cm^3
• 极化性: 31.87427 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.9
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5