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

• ChemBase编号: 717018
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(c(nc([nH]1)CNC(=O)c1c(nc[nH]1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H17FN6O/c1-12-17(25-11-24-12)20(28)23-10-16-26-18(13-5-4-6-14(21)9-13)19(27-16)15-7-2-3-8-22-15/h2-9,11H,10H2,1H3,(H,23,28)(H,24,25)(H,26,27)
• InChIKey: ALFSHXXBMMVLFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.633314
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4089973
• LogD (pH = 7.4): 1.5681828
• Log P: 1.570815
• 摩尔折射率: 101.8167 cm^3
• 极化性: 40.644394 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: 3.05
• LOG S: -4.55
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5