6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide

• ChemBase编号: 786441
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(CCC)C)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)CC
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1cc(CC)cc2)c1cnn(c1)CC)C
• InChI: InChI=1S/C21H26N4O/c1-5-10-24(4)21(26)18-12-20(16-13-22-25(7-3)14-16)23-19-9-8-15(6-2)11-17(18)19/h8-9,11-14H,5-7,10H2,1-4H3
• InChIKey: KCMUOJCHIQOXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-(1-ethylpyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide
• 别名: 6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.083878
• LogD (pH = 7.4): 4.0839562
• Log P: 4.083957
• 摩尔折射率: 116.1821 cm^3
• 极化性: 42.180267 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6