N-ethyl-7-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 344539
• 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(on2)C)CC)c2c(nc(c3cn(nc3)C)c1)cc(cc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)C)c1cnn(c1)C)Cc1noc(n1)C
• InChI: InChI=1S/C21H22N6O2/c1-5-27(12-20-23-14(3)29-25-20)21(28)17-9-18(15-10-22-26(4)11-15)24-19-8-13(2)6-7-16(17)19/h6-11H,5,12H2,1-4H3
• InChIKey: YKWZAECJOIGSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-ethyl-7-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)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): 2.8371923
• LogD (pH = 7.4): 2.8373094
• Log P: 2.8373108
• 摩尔折射率: 121.4886 cm^3
• 极化性: 43.053307 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