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

• ChemBase编号: 570542
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(noc1CN(C(=O)c1cc(c2cn(nc2)C)nc2c1cccc2)C)C(C)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C21H22N6O2/c1-13(2)20-24-19(29-25-20)12-26(3)21(28)16-9-18(14-10-22-27(4)11-14)23-17-8-6-5-7-15(16)17/h5-11,13H,12H2,1-4H3
• InChIKey: IVAVXCSHQNMUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(3-isopropyl-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): 3.1732805
• LogD (pH = 7.4): 3.1733503
• Log P: 3.1733513
• 摩尔折射率: 120.9002 cm^3
• 极化性: 43.131966 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: 2.02
• LOG S: -3.77
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5