N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 434093
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c(nc([nH]1)CNC(=O)c1[nH]c(=O)[nH]c1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H18N6O2/c1-12-5-7-13(8-6-12)17-18(14-4-2-3-9-21-14)26-16(25-17)11-22-19(27)15-10-23-20(28)24-15/h2-10H,11H2,1H3,(H,22,27)(H,25,26)(H2,23,24,28)
• InChIKey: VIFFUWDULOKCRU-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}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.124482
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.609772
• LogD (pH = 7.4): 1.6297
• Log P: 1.6375558
• 摩尔折射率: 103.5534 cm^3
• 极化性: 41.69988 Å^3
• 极化表面积: 111.8 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: 4
• 质子供体: 4
• Log P: 3.49
• LOG S: -4.91
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 5