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

• ChemBase编号: 659950
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2nc3c(c(C(=O)N(Cc4nc(no4)CC)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C)C
• InChI: InChI=1S/C20H20N6O2/c1-4-18-23-19(28-24-18)12-25(2)20(27)15-9-17(13-10-21-26(3)11-13)22-16-8-6-5-7-14(15)16/h5-11H,4,12H2,1-3H3
• InChIKey: CLGXHRLNNXVKRK-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-methyl-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-methyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-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): 2.6366189
• LogD (pH = 7.4): 2.6366887
• Log P: 2.6366897
• 摩尔折射率: 116.3257 cm^3
• 极化性: 41.289543 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: 1.62
• LOG S: -3.33
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5