N-ethyl-N,8-dimethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 551847
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2nc3c(c(C(=O)N(CC)C)c2)cccc3C)cn(nc1)C(C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C20H24N4O/c1-6-23(5)20(25)17-10-18(15-11-21-24(12-15)13(2)3)22-19-14(4)8-7-9-16(17)19/h7-13H,6H2,1-5H3
• InChIKey: ZTJGDOLKVJHAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N,8-dimethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2-(1-isopropylpyrazol-4-yl)-N,8-dimethylquinoline-4-carboxamide
• 别名: N-ethyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5333743
• LogD (pH = 7.4): 3.53344
• Log P: 3.533441
• 摩尔折射率: 111.4759 cm^3
• 极化性: 40.335453 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: 3.15
• LOG S: -4.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4