N-ethyl-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 607497
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(C(C)C)CC)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C)C(C)C
• InChI: InChI=1S/C21H26N4O/c1-7-25(13(2)3)21(26)18-10-19(16-11-22-24(6)12-16)23-20-15(5)14(4)8-9-17(18)20/h8-13H,7H2,1-6H3
• InChIKey: ZQCRESUGMLAJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-ethyl-N-isopropyl-7,8-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): 4.046745
• LogD (pH = 7.4): 4.0468607
• Log P: 4.046862
• 摩尔折射率: 116.5171 cm^3
• 极化性: 42.100048 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: 3.6
• LOG S: -4.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4