N-{5-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-yl}acetamide

• ChemBase编号: 565578
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1(c(nc(n1)C)c1cnc(NC(=O)C)cc1)c1c2ncccc2ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cn1)c1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C19H16N6O/c1-12-22-19(15-8-9-17(21-11-15)23-13(2)26)25(24-12)16-7-3-5-14-6-4-10-20-18(14)16/h3-11H,1-2H3,(H,21,23,26)
• InChIKey: SAUUCCNQNYKHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-yl}acetamide
• IUPAC传统名: N-{5-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]pyridin-2-yl}acetamide
• 别名: N-[5-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)pyridin-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.055687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7617939
• LogD (pH = 7.4): 2.7649615
• Log P: 2.7650113
• 摩尔折射率: 110.2607 cm^3
• 极化性: 39.182003 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.83
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3