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

• ChemBase编号: 423776
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: C(=O)(C(Nc1ccc(cc1)C)(c1ccccc1)C)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)C(c1ccccc1)(Nc1ccc(cc1)C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C24H30N4O/c1-5-27(17-20-16-25-28(6-2)18-20)23(29)24(4,21-10-8-7-9-11-21)26-22-14-12-19(3)13-15-22/h7-16,18,26H,5-6,17H2,1-4H3
• InChIKey: JHZGMUZCWUPLSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3128495
• LogD (pH = 7.4): 4.3129807
• Log P: 4.3129826
• 摩尔折射率: 131.0776 cm^3
• 极化性: 45.09656 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8