N-(2,5-dimethylphenyl)-3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase编号: 339706
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(c2c(ncn2CCC(=O)Nc2c(ccc(c2)C)C)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-16-9-10-17(2)20(13-16)26-22(30)11-12-29-15-25-23(19-7-5-4-6-8-19)24(29)21-14-18(3)27-28-21/h4-10,13-15H,11-12H2,1-3H3,(H,26,30)(H,27,28)
• InChIKey: HPUIYBNGLZGMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]propanamide
• 别名: N-(2,5-dimethylphenyl)-3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.666674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.081712
• LogD (pH = 7.4): 4.208506
• Log P: 4.21045
• 摩尔折射率: 120.9875 cm^3
• 极化性: 47.517056 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 5.53
• LOG S: -6.83
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6