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

• ChemBase编号: 674612
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(CC)C)c1)cc(cc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(C)cc2)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C20H24N4O/c1-6-23(5)20(25)17-10-19(15-11-21-24(12-15)13(2)3)22-18-8-7-14(4)9-16(17)18/h7-13H,6H2,1-5H3
• InChIKey: GGPGKRMRMQCENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N,6-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,6-dimethylquinoline-4-carboxamide
• 别名: N-ethyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5333629
• LogD (pH = 7.4): 3.5334399
• Log P: 3.533441
• 摩尔折射率: 111.4759 cm^3
• 极化性: 40.334145 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