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

• ChemBase编号: 837398
• 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)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H24N4O/c1-5-15-6-7-19-17(11-15)18(10-14(2)22-19)20(25)23(3)9-8-16-12-21-24(4)13-16/h6-7,10-13H,5,8-9H2,1-4H3
• InChIKey: UQEUKXMOHGGTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,2-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-ethyl-N,2-dimethyl-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): 2.954076
• LogD (pH = 7.4): 2.959182
• Log P: 2.9592476
• 摩尔折射率: 111.3558 cm^3
• 极化性: 38.84754 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5