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

• ChemBase编号: 727574
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(nc([nH]1)CNC(=O)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CC(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C18H18N4O/c1-12-6-8-14(9-7-12)17-18(15-5-3-4-10-19-15)22-16(21-17)11-20-13(2)23/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: XHESVRPXNAIJIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.084363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.126756
• LogD (pH = 7.4): 2.15402
• Log P: 2.1544588
• 摩尔折射率: 88.5472 cm^3
• 极化性: 36.706856 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4