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

• ChemBase编号: 859174
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c2nc3c(c(C(=O)N(CC)C)c2)cccc3C)cn(nc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H22N4O/c1-4-26(3)23(28)20-13-21(25-22-16(2)9-8-12-19(20)22)17-14-24-27(15-17)18-10-6-5-7-11-18/h5-15H,4H2,1-3H3
• InChIKey: WCSRNHPDOKOUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N,8-dimethyl-2-(1-phenyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N,8-dimethyl-2-(1-phenylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-ethyl-N,8-dimethyl-2-(1-phenyl-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): 4.417969
• LogD (pH = 7.4): 4.418016
• Log P: 4.4180164
• 摩尔折射率: 111.7668 cm^3
• 极化性: 45.2272 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: 4.25
• LOG S: -5.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4