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

• ChemBase编号: 424046
• 分子式: C20H15F2N5
• 平均质量: 363.3634064
• 单一同位素质量: 363.12955195
• SMILES: c1(c(nc([nH]1)CNc1ncccc1F)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1ncccc1F
• InChI: InChI=1S/C20H15F2N5/c21-14-6-3-5-13(11-14)18-19(16-8-1-2-9-23-16)27-17(26-18)12-25-20-15(22)7-4-10-24-20/h1-11H,12H2,(H,24,25)(H,26,27)
• InChIKey: LVEHFMGBNZPACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.916902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.506714
• LogD (pH = 7.4): 3.5551085
• Log P: 3.5558624
• 摩尔折射率: 98.9846 cm^3
• 极化性: 39.118187 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.05
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5