1-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 450251
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H24N4O2/c1-15-9-5-7-11-21(15)28-17(3)19(13-25-28)16(2)26-24(30)20-14-27(4)22-12-8-6-10-18(22)23(20)29/h5-14,16H,1-4H3,(H,26,30)
• InChIKey: AQMHCWZJRROTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-4-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.035685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7295904
• LogD (pH = 7.4): 3.729687
• Log P: 3.7296882
• 摩尔折射率: 119.6307 cm^3
• 极化性: 44.842083 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.76
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4