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

• ChemBase编号: 495057
• 分子式: C21H16FN5O2
• 平均质量: 389.3824432
• 单一同位素质量: 389.128803
• SMILES: c1(c(nc([nH]1)CNC(=O)c1c(nccc1)O)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1cccnc1O
• InChI: InChI=1S/C21H16FN5O2/c22-14-6-3-5-13(11-14)18-19(16-8-1-2-9-23-16)27-17(26-18)12-25-21(29)15-7-4-10-24-20(15)28/h1-11H,12H2,(H,24,28)(H,25,29)(H,26,27)
• InChIKey: MDZBOBJYWYXHLV-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}-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-hydroxypyridine-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 9.976612
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3339515
• LogD (pH = 7.4): 3.3596613
• Log P: 3.3611336
• 摩尔折射率: 104.5304 cm^3
• 极化性: 41.77019 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.49
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5