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

• ChemBase编号: 826390
• 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)C)c2c(nc(c3cn(nc3)CCCC)c1)ccc(c2)C
• Canonical SMILES: CCCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(CC)C)C
• InChI: InChI=1S/C21H26N4O/c1-5-7-10-25-14-16(13-22-25)20-12-18(21(26)24(4)6-2)17-11-15(3)8-9-19(17)23-20/h8-9,11-14H,5-7,10H2,1-4H3
• InChIKey: PKNNDSLSEDGEEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0838766
• LogD (pH = 7.4): 4.083956
• Log P: 4.083957
• 摩尔折射率: 116.1821 cm^3
• 极化性: 42.180923 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6