N,2,7,8-tetramethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 552005
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(CCc2cnn(c2)C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H24N4O/c1-13-6-7-17-18(10-14(2)22-19(17)15(13)3)20(25)23(4)9-8-16-11-21-24(5)12-16/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: LYZSYMZIOQINJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,7,8-tetramethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,7,8-tetramethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: N,2,7,8-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): 3.018598
• LogD (pH = 7.4): 3.0279794
• Log P: 3.0281003
• 摩尔折射率: 111.796 cm^3
• 极化性: 38.769245 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