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

• ChemBase编号: 824515
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1(c(ccn1)CNC(=O)CC(c1ccc(cc1)C)c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ccnn1C
• InChI: InChI=1S/C21H23N3O/c1-16-8-10-18(11-9-16)20(17-6-4-3-5-7-17)14-21(25)22-15-19-12-13-23-24(19)2/h3-13,20H,14-15H2,1-2H3,(H,22,25)
• InChIKey: JHEPHYYRUDEALE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.569597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4787698
• LogD (pH = 7.4): 3.4788737
• Log P: 3.478875
• 摩尔折射率: 111.7638 cm^3
• 极化性: 38.435425 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.1
• LOG S: -4.28
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6