2-(1-tert-butyl-1H-pyrazol-4-yl)-N,N-diethyl-3,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 520601
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2nc3c(c(c2C)C(=O)N(CC)CC)cc(cc3)C)cn(nc1)C(C)(C)C
• Canonical SMILES: CCN(C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnn(c1)C(C)(C)C)CC
• InChI: InChI=1S/C23H30N4O/c1-8-26(9-2)22(28)20-16(4)21(17-13-24-27(14-17)23(5,6)7)25-19-11-10-15(3)12-18(19)20/h10-14H,8-9H2,1-7H3
• InChIKey: HWMCZOLXFKVULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N,N-diethyl-3,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-N,N-diethyl-3,6-dimethylquinoline-4-carboxamide
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N,N-diethyl-3,6-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6840982
• LogD (pH = 7.4): 4.684245
• Log P: 4.684247
• 摩尔折射率: 125.9039 cm^3
• 极化性: 45.79189 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: 4.28
• LOG S: -5.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5