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

• ChemBase编号: 774913
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CCC(n1nccc1NC(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H18N4O2/c1-3-11(2)21-16(8-9-18-21)20-17(23)14-10-15(22)12-6-4-5-7-13(12)19-14/h4-11H,3H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: GSJSLRNFLZUPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 4-oxo-N-[2-(sec-butyl)pyrazol-3-yl]-1H-quinoline-2-carboxamide
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2526655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8176172
• LogD (pH = 7.4): 2.4733608
• Log P: 2.8249147
• 摩尔折射率: 102.4494 cm^3
• 极化性: 32.80523 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: 1.4
• LOG S: -2.66
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4