2-(1-tert-butyl-1H-pyrazol-4-yl)-N-ethyl-N,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 389942
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2nc3c(c(C(=O)N(CC)C)c2)cccc3C)cn(nc1)C(C)(C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-7-24(6)20(26)17-11-18(15-12-22-25(13-15)21(3,4)5)23-19-14(2)9-8-10-16(17)19/h8-13H,7H2,1-6H3
• InChIKey: RPAKHVHIIKALKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N-ethyl-N,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-N-ethyl-N,8-dimethylquinoline-4-carboxamide
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N-ethyl-N,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.813953
• LogD (pH = 7.4): 3.8140168
• Log P: 3.8140175
• 摩尔折射率: 116.1141 cm^3
• 极化性: 42.181973 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: 3.55
• LOG S: -4.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4