N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 628888
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C24H24N4O/c1-17-8-10-19(11-9-17)23-14-21(20-6-4-5-7-22(20)26-23)24(29)27(2)13-12-18-15-25-28(3)16-18/h4-11,14-16H,12-13H2,1-3H3
• InChIKey: LYQQYAHBMFQIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-(4-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: N-methyl-2-(4-methylphenyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.416056
• LogD (pH = 7.4): 4.4163804
• Log P: 4.416384
• 摩尔折射率: 126.9275 cm^3
• 极化性: 46.268024 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: 2.95
• LOG S: -4.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5