N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 359762
• 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[nH]c(=O)cc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H16FN5O2/c22-15-5-3-4-13(10-15)19-20(16-6-1-2-9-23-16)27-17(26-19)12-25-21(29)14-7-8-18(28)24-11-14/h1-11H,12H2,(H,24,28)(H,25,29)(H,26,27)
• InChIKey: YRKHGTZYCSXBAF-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}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.420255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.431847
• LogD (pH = 7.4): 1.4582824
• Log P: 1.4590008
• 摩尔折射率: 105.1232 cm^3
• 极化性: 41.885796 Å^3
• 极化表面积: 99.77 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: 1.44
• LOG S: -3.27
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5