N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 474475
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(c2ncc(C(=O)NCCOc3c4nc(ccc4ccc3)C)cc2)cnnc1
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1ccc(nc1)n1cnnc1)ccc2
• InChI: InChI=1S/C20H18N6O2/c1-14-5-6-15-3-2-4-17(19(15)25-14)28-10-9-21-20(27)16-7-8-18(22-11-16)26-12-23-24-13-26/h2-8,11-13H,9-10H2,1H3,(H,21,27)
• InChIKey: SOKDOQQBXSUVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.155815
• LogD (pH = 7.4): 1.1600798
• Log P: 1.1601346
• 摩尔折射率: 115.4193 cm^3
• 极化性: 40.134327 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: 1.19
• LOG S: -2.95
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6