1-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 765256
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1cc(=O)n(c2c1cccc2)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H22N4O2/c1-15(20-14-24-27(16(20)2)17-9-5-4-6-10-17)25-23(29)19-13-22(28)26(3)21-12-8-7-11-18(19)21/h4-15H,1-3H3,(H,25,29)
• InChIKey: SXPAVSCPKXPXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-oxoquinoline-4-carboxamide
• 别名: 1-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.013636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7953627
• LogD (pH = 7.4): 2.795456
• Log P: 2.7954571
• 摩尔折射率: 113.656 cm^3
• 极化性: 43.152843 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.57
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4