2-(1-butyl-1H-pyrazol-4-yl)-N,N,3,6-tetramethylquinoline-4-carboxamide

• ChemBase编号: 733711
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2nc3c(c(c2C)C(=O)N(C)C)cc(cc3)C)cn(nc1)CCCC
• Canonical SMILES: CCCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-6-7-10-25-13-16(12-22-25)20-15(3)19(21(26)24(4)5)17-11-14(2)8-9-18(17)23-20/h8-9,11-13H,6-7,10H2,1-5H3
• InChIKey: ZTSOORUWTXDDGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2404137
• LogD (pH = 7.4): 4.2405686
• Log P: 4.2405705
• 摩尔折射率: 116.4747 cm^3
• 极化性: 42.098873 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: 3.57
• LOG S: -4.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5