N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 484671
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(c2nc(C(=O)N(Cc3c4c(nccc4)c(cc3)OC)C)ccc2)cnnc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cccc(n1)n1cnnc1)C
• InChI: InChI=1S/C20H18N6O2/c1-25(11-14-8-9-17(28-2)19-15(14)5-4-10-21-19)20(27)16-6-3-7-18(24-16)26-12-22-23-13-26/h3-10,12-13H,11H2,1-2H3
• InChIKey: IPRGROHDFXYYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.560506
• LogD (pH = 7.4): 1.5610362
• Log P: 1.561043
• 摩尔折射率: 115.8761 cm^3
• 极化性: 40.21399 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.29
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5