N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 604089
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(c2ncc(C(=O)N(Cc3c4c(nccc4)c(cc3)OC)C)cc2)cnnc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C20H18N6O2/c1-25(11-15-5-7-17(28-2)19-16(15)4-3-9-21-19)20(27)14-6-8-18(22-10-14)26-12-23-24-13-26/h3-10,12-13H,11H2,1-2H3
• InChIKey: GGQDHUHTPGITNJ-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-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1743484
• LogD (pH = 7.4): 1.1751821
• Log P: 1.1751927
• 摩尔折射率: 116.2481 cm^3
• 极化性: 40.20871 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: -0.23
• LOG S: -3.04
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5