N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 348637
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C)C
• InChI: InChI=1S/C21H22N6O2/c1-5-18-24-19(29-25-18)12-26(3)21(28)16-9-17(14-10-22-27(4)11-14)23-20-13(2)7-6-8-15(16)20/h6-11H,5,12H2,1-4H3
• InChIKey: LYUJYPGWGSJISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1364264
• LogD (pH = 7.4): 3.1364958
• Log P: 3.1364965
• 摩尔折射率: 121.3669 cm^3
• 极化性: 43.05371 Å^3
• 极化表面积: 89.94 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: 2.12
• LOG S: -3.86
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5