3-fluoro-N-(5-methyl-2-pentanamidophenyl)pyridine-4-carboxamide

• ChemBase编号: 726061
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(c1c(F)cncc1)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1ccncc1F)C
• InChI: InChI=1S/C18H20FN3O2/c1-3-4-5-17(23)21-15-7-6-12(2)10-16(15)22-18(24)13-8-9-20-11-14(13)19/h6-11H,3-5H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: JJOMYLOMFGNHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(5-methyl-2-pentanamidophenyl)pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-(5-methyl-2-pentanamidophenyl)pyridine-4-carboxamide
• 别名: 3-fluoro-N-[5-methyl-2-(pentanoylamino)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.401428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3309624
• LogD (pH = 7.4): 3.3309238
• Log P: 3.330965
• 摩尔折射率: 93.3841 cm^3
• 极化性: 33.888588 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6