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

• ChemBase编号: 599335
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C(Nc1ccc(cc1)C)(c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(c1ccccc1)(C(=O)NCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H26N4O/c1-15-10-12-19(13-11-15)24-22(4,18-8-6-5-7-9-18)21(27)23-14-20-16(2)25-26-17(20)3/h5-13,24H,14H2,1-4H3,(H,23,27)(H,25,26)
• InChIKey: UYRNUOIRQYRDPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29824
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5800664
• LogD (pH = 7.4): 3.5829096
• Log P: 3.582946
• 摩尔折射率: 111.2089 cm^3
• 极化性: 41.328125 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: 3.17
• LOG S: -4.55
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6