N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 551334
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H24N4O/c1-12-6-7-19-17(10-12)18(11-13(2)21-19)20(25)24(5)9-8-16-14(3)22-23-15(16)4/h6-7,10-11H,8-9H2,1-5H3,(H,22,23)
• InChIKey: PTFCEOSKZAUCLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethylquinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7133212
• LogD (pH = 7.4): 2.7218254
• Log P: 2.7219343
• 摩尔折射率: 101.28 cm^3
• 极化性: 38.768135 Å^3
• 极化表面积: 61.88 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: 2.66
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4