3-fluoro-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyridine

• ChemBase编号: 558045
• 分子式: C17H15FN4
• 平均质量: 294.3262032
• 单一同位素质量: 294.12807472
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(c1ncccc1F)C2
• Canonical SMILES: Fc1cccnc1N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H15FN4/c18-13-7-4-9-19-17(13)22-10-8-14-15(11-22)21-16(20-14)12-5-2-1-3-6-12/h1-7,9H,8,10-11H2,(H,20,21)
• InChIKey: QYARYQAGPJIXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyridine
• IUPAC传统名: 3-fluoro-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyridine
• 别名: 5-(3-fluoropyridin-2-yl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.247517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5217707
• LogD (pH = 7.4): 3.0312274
• Log P: 3.0442102
• 摩尔折射率: 94.3039 cm^3
• 极化性: 31.604975 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2