N-[(2-ethoxypyridin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 625066
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1(c2nc(C(=O)NCc3c(nccc3)OCC)ccc2)cnnc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H16N6O2/c1-2-24-16-12(5-4-8-17-16)9-18-15(23)13-6-3-7-14(21-13)22-10-19-20-11-22/h3-8,10-11H,2,9H2,1H3,(H,18,23)
• InChIKey: PTQMVNGWHJQGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.82825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91259235
• LogD (pH = 7.4): 0.91329634
• Log P: 0.91330534
• 摩尔折射率: 99.9633 cm^3
• 极化性: 32.743656 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.09
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6