2-(3-fluoro-5-methylphenyl)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 323316
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: C(=O)(NC(C)C)c1cc(c2cc(cc(c2)C)F)ncc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)c1cc(C)cc(c1)F)C
• InChI: InChI=1S/C16H17FN2O/c1-10(2)19-16(20)12-4-5-18-15(9-12)13-6-11(3)7-14(17)8-13/h4-10H,1-3H3,(H,19,20)
• InChIKey: XUPOTIKLQSXSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-5-methylphenyl)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-(3-fluoro-5-methylphenyl)-N-isopropylpyridine-4-carboxamide
• 别名: 2-(3-fluoro-5-methylphenyl)-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.541504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2918746
• LogD (pH = 7.4): 3.2924643
• Log P: 3.2924716
• 摩尔折射率: 77.0654 cm^3
• 极化性: 30.149706 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.63
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3