N,N-diethyl-5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 728298
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c3cn(nc3)C)c1)cc(cc2C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1c(C)cc(c2)C)c1cnn(c1)C)CC
• InChI: InChI=1S/C20H24N4O/c1-6-24(7-2)20(25)16-10-17(15-11-21-23(5)12-15)22-18-9-13(3)8-14(4)19(16)18/h8-12H,6-7H2,1-5H3
• InChIKey: GXNSOFGHFCUGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-5,7-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,N-diethyl-5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6299942
• LogD (pH = 7.4): 3.6302836
• Log P: 3.6302874
• 摩尔折射率: 112.0983 cm^3
• 极化性: 40.25307 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4