6-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 393393
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: n1(ncnc1)c1c(CNC(=O)c2[nH]c(=O)ccc2)cccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C15H13N5O2/c21-14-7-3-5-12(19-14)15(22)17-8-11-4-1-2-6-13(11)20-10-16-9-18-20/h1-7,9-10H,8H2,(H,17,22)(H,19,21)
• InChIKey: MEJFSBGEJUUQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: 6-oxo-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyridine-2-carboxamide
• 别名: 6-oxo-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5753355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18486392
• LogD (pH = 7.4): 0.18243246
• Log P: 0.18499383
• 摩尔折射率: 84.2179 cm^3
• 极化性: 30.625006 Å^3
• 极化表面积: 88.91 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: 2
• Log P: -0.74
• LOG S: -2.03
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4