2-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-phenylpropanamide

• ChemBase编号: 865783
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ncc1)C)C(NC(=O)C(c1ccccc1)(C)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C17H23N3O/c1-5-14(15-11-12-18-20(15)4)19-16(21)17(2,3)13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3,(H,19,21)
• InChIKey: SLWYSHZQWRCIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-phenylpropanamide
• IUPAC传统名: 2-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]-2-phenylpropanamide
• 别名: 2-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.663692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1380575
• LogD (pH = 7.4): 3.1381583
• Log P: 3.1381598
• 摩尔折射率: 95.4963 cm^3
• 极化性: 32.58776 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.89
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5