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

• ChemBase编号: 821920
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(C(Nc1ccc(cc1)C)(c1ccccc1)C)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)NC(C(=O)N(Cc1n[nH]c(c1)C)C)(c1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-16-10-12-19(13-11-16)23-22(3,18-8-6-5-7-9-18)21(27)26(4)15-20-14-17(2)24-25-20/h5-14,23H,15H2,1-4H3,(H,24,25)
• InChIKey: VUHUCEUAZTVJQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.756503
• LogD (pH = 7.4): 3.756721
• Log P: 3.7567239
• 摩尔折射率: 110.9919 cm^3
• 极化性: 41.41046 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6