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

• ChemBase编号: 781368
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(nc([nH]1)CNC(=O)c1c(nc[nH]1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C21H20N6O/c1-13-6-8-15(9-7-13)19-20(16-5-3-4-10-22-16)27-17(26-19)11-23-21(28)18-14(2)24-12-25-18/h3-10,12H,11H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
• InChIKey: VIQISSFSPWPROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.713299
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7791778
• LogD (pH = 7.4): 1.9389324
• Log P: 1.9415344
• 摩尔折射率: 106.6415 cm^3
• 极化性: 42.78696 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 3.48
• LOG S: -4.89
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5