2-(1-tert-butyl-1H-pyrazol-4-yl)-N,N,6,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 334888
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c(nc(c3cn(nc3)C(C)(C)C)c1)c(cc(c2)C)C)C(=O)N(C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnn(c1)C(C)(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H26N4O/c1-13-8-14(2)19-16(9-13)17(20(26)24(6)7)10-18(23-19)15-11-22-25(12-15)21(3,4)5/h8-12H,1-7H3
• InChIKey: DWEGDUVDRJOQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N,N,6,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-N,N,6,8-tetramethylquinoline-4-carboxamide
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N,N,6,8-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9705546
• LogD (pH = 7.4): 3.9706302
• Log P: 3.9706311
• 摩尔折射率: 116.4067 cm^3
• 极化性: 42.099422 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.76
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3