N-(4-{1-[(2-methylpyridin-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)acetamide

• ChemBase编号: 616840
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)Cc1cc(ncc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ccnc(c1)C
• InChI: InChI=1S/C24H22N4O/c1-17-14-19(12-13-25-17)15-28-16-26-23(20-6-4-3-5-7-20)24(28)21-8-10-22(11-9-21)27-18(2)29/h3-14,16H,15H2,1-2H3,(H,27,29)
• InChIKey: AAMTXXSABPJZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[(2-methylpyridin-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{3-[(2-methylpyridin-4-yl)methyl]-5-phenylimidazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[(2-methylpyridin-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.157388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6154633
• LogD (pH = 7.4): 3.5226822
• Log P: 3.5546353
• 摩尔折射率: 115.5976 cm^3
• 极化性: 46.24048 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.71
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5