N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 335539
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C17H16N4O2/c22-16-8-4-7-14(19-16)17(23)20-15(11-21-10-9-18-12-21)13-5-2-1-3-6-13/h1-10,12,15H,11H2,(H,19,22)(H,20,23)
• InChIKey: WHRZNIIAFUCNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.574991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22120458
• LogD (pH = 7.4): 0.6830763
• Log P: 0.75238895
• 摩尔折射率: 88.2928 cm^3
• 极化性: 32.674694 Å^3
• 极化表面积: 76.02 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: -0.16
• LOG S: -2.62
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5