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

• ChemBase编号: 334217
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)C
• InChI: InChI=1S/C17H18N4O2/c1-20(2)17(22)14-8-15(11-9-18-21(3)10-11)19-16-7-12(23-4)5-6-13(14)16/h5-10H,1-4H3
• InChIKey: MGNJGDIGNRNFNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.732037
• LogD (pH = 7.4): 1.7321559
• Log P: 1.7321573
• 摩尔折射率: 98.9819 cm^3
• 极化性: 35.518402 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.75
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3