2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 524700
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(cn(nc1)C(C)(C)C)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H26N4O/c1-7-14-8-9-18-16(10-14)17(20(26)24(5)6)11-19(23-18)15-12-22-25(13-15)21(2,3)4/h8-13H,7H2,1-6H3
• InChIKey: RMWBABUYAXHTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-6-ethyl-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 极化性: 42.180008 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9017031
• LogD (pH = 7.4): 3.9017775
• Log P: 3.9017785
• 摩尔折射率: 115.9665 cm^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.79