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

• ChemBase编号: 453327
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: C(=O)(c1cc(c2cn(nc2)C)nc2c1cccc2)N(Cc1nc(on1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C)Cc1noc(n1)C)C
• InChI: InChI=1S/C21H22N6O2/c1-13(2)27(12-20-23-14(3)29-25-20)21(28)17-9-19(15-10-22-26(4)11-15)24-18-8-6-5-7-16(17)18/h5-11,13H,12H2,1-4H3
• InChIKey: KXXCCYPONBRSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-isopropyl-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): 2.7479284
• LogD (pH = 7.4): 2.7479975
• Log P: 2.7479985
• 摩尔折射率: 120.8662 cm^3
• 极化性: 43.13284 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: 1.93
• LOG S: -3.7
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5