3-fluoro-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 762082
• 分子式: C16H13FN4O
• 平均质量: 296.2990232
• 单一同位素质量: 296.10733928
• SMILES: n1(c2c(CNC(=O)c3c(F)cncc3)cccc2)cncc1
• Canonical SMILES: O=C(c1ccncc1F)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C16H13FN4O/c17-14-10-18-6-5-13(14)16(22)20-9-12-3-1-2-4-15(12)21-8-7-19-11-21/h1-8,10-11H,9H2,(H,20,22)
• InChIKey: MKYHFEGQSXFNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-{[2-(imidazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• 别名: 3-fluoro-N-[2-(1H-imidazol-1-yl)benzyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.467251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98538226
• LogD (pH = 7.4): 1.4278524
• Log P: 1.4602293
• 摩尔折射率: 90.6536 cm^3
• 极化性: 30.445856 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4