N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide

• ChemBase编号: 669225
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(C(=O)NCc1[nH]nc(c1)C)(Nc1ccc(cc1)C)(c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(c1ccccc1)(C(=O)NCc1[nH]nc(c1)C)C
• InChI: InChI=1S/C21H24N4O/c1-15-9-11-18(12-10-15)23-21(3,17-7-5-4-6-8-17)20(26)22-14-19-13-16(2)24-25-19/h4-13,23H,14H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: SVLZYOVEFYUALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• 别名: 2-[(4-methylphenyl)amino]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.678948
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3021524
• LogD (pH = 7.4): 3.30337
• Log P: 3.3033857
• 摩尔折射率: 105.9367 cm^3
• 极化性: 39.564762 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6