N,N-diethyl-2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 700692
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c3cn(nc3)CC)c1)c(c(cc2)C)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N(CC)CC)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H26N4O/c1-6-24(7-2)21(26)18-11-19(16-12-22-25(8-3)13-16)23-20-15(5)14(4)9-10-17(18)20/h9-13H,6-8H2,1-5H3
• InChIKey: JHZDUOBMHGJPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-2-(1-ethylpyrazol-4-yl)-7,8-dimethylquinoline-4-carboxamide
• 别名: N,N-diethyl-2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.986979
• LogD (pH = 7.4): 3.987094
• Log P: 3.9870954
• 摩尔折射率: 116.8469 cm^3
• 极化性: 42.099926 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: 3.82
• LOG S: -5.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5