N-(2-methoxy-5-methylphenyl)-2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase编号: 581135
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)Nc2c(ccc(c2)C)OC)cn(nc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)Cn1cnc(c1c1cnn(c1)C)c1ccccc1)C
• InChI: InChI=1S/C23H23N5O2/c1-16-9-10-20(30-3)19(11-16)26-21(29)14-28-15-24-22(17-7-5-4-6-8-17)23(28)18-12-25-27(2)13-18/h4-13,15H,14H2,1-3H3,(H,26,29)
• InChIKey: BHQWOYYRERKRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-[5-(1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.902535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.253955
• LogD (pH = 7.4): 3.3728337
• Log P: 3.3746495
• 摩尔折射率: 128.4571 cm^3
• 极化性: 46.398453 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.38
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6