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

• ChemBase编号: 321874
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1(c2cc(C(=O)NCc3c(nccc3)OCC)ccn2)cnnc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C16H16N6O2/c1-2-24-16-13(4-3-6-18-16)9-19-15(23)12-5-7-17-14(8-12)22-10-20-21-11-22/h3-8,10-11H,2,9H2,1H3,(H,19,23)
• InChIKey: MQWVNIMTQYLYQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52651453
• LogD (pH = 7.4): 0.5274431
• Log P: 0.52745503
• 摩尔折射率: 100.3353 cm^3
• 极化性: 32.738712 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: 0.43
• LOG S: -1.93
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6