6-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 446313
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C20H24N4O/c1-5-15-7-8-19-17(10-15)18(9-14(3)22-19)20(25)23(4)12-16-11-21-24(6-2)13-16/h7-11,13H,5-6,12H2,1-4H3
• InChIKey: PCRIIMXQSLGROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-N,2-dimethylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0223517
• LogD (pH = 7.4): 3.0273304
• Log P: 3.0273943
• 摩尔折射率: 111.3494 cm^3
• 极化性: 38.845524 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5