2,6-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 552238
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H18N4O/c1-11-3-4-16-14(7-11)15(8-12(2)21-16)17(22)18-6-5-13-9-19-20-10-13/h3-4,7-10H,5-6H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: OAIICZHDMPEPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.246904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1615188
• LogD (pH = 7.4): 2.167253
• Log P: 2.1673267
• 摩尔折射率: 86.6421 cm^3
• 极化性: 33.396526 Å^3
• 极化表面积: 70.67 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: 1.99
• LOG S: -3.05
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4