N,2,6,8-tetramethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 857517
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(nc(c1)C)c(cc(c2)C)C)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H24N4O/c1-13-8-14(2)19-17(9-13)18(10-15(3)22-19)20(25)23(4)7-6-16-11-21-24(5)12-16/h8-12H,6-7H2,1-5H3
• InChIKey: GIZICLBEMOZOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6,8-tetramethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,6,8-tetramethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: N,2,6,8-tetramethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0228276
• LogD (pH = 7.4): 3.0280335
• Log P: 3.0281003
• 摩尔折射率: 111.796 cm^3
• 极化性: 38.769447 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.05
• LOG S: -3.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4