7-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 597989
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2nc3c(c(C(=O)NC(C)C)c2)ccc(c3)OC)cn(nc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)NC(C)C)c1cnn(c1)C
• InChI: InChI=1S/C18H20N4O2/c1-11(2)20-18(23)15-8-16(12-9-19-22(3)10-12)21-17-7-13(24-4)5-6-14(15)17/h5-11H,1-4H3,(H,20,23)
• InChIKey: PISLALHFESIGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-7-methoxy-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-isopropyl-7-methoxy-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.33199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2817392
• LogD (pH = 7.4): 2.2818627
• Log P: 2.2818644
• 摩尔折射率: 103.2526 cm^3
• 极化性: 37.363766 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.12
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4