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

• ChemBase编号: 473742
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2C)NCCc1ccnn1C
• InChI: InChI=1S/C17H18N4O2/c1-11-4-3-5-13-15(11)19-10-14(16(13)22)17(23)18-8-6-12-7-9-20-21(12)2/h3-5,7,9-10H,6,8H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: IEYFFQSHYKPIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: 8-methyl-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.122948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5985173
• LogD (pH = 7.4): 1.5284168
• Log P: 1.5996219
• 摩尔折射率: 101.112 cm^3
• 极化性: 32.737556 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.79
• LOG S: -2.99
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4