N,6-dimethyl-N-(2-methylpropyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 592232
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(CC(C)C)C)c1)cc(cc2)C
• Canonical SMILES: CC(CN(C(=O)c1cc(nc2c1cc(C)cc2)c1cnn(c1)C(C)C)C)C
• InChI: InChI=1S/C22H28N4O/c1-14(2)12-25(6)22(27)19-10-21(17-11-23-26(13-17)15(3)4)24-20-8-7-16(5)9-18(19)20/h7-11,13-15H,12H2,1-6H3
• InChIKey: ZYXBJPQJGGSPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-(2-methylpropyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N,6-dimethyl-N-(2-methylpropyl)quinoline-4-carboxamide
• 别名: N-isobutyl-2-(1-isopropyl-1H-pyrazol-4-yl)-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): 4.4208584
• LogD (pH = 7.4): 4.420935
• Log P: 4.420936
• 摩尔折射率: 120.4715 cm^3
• 极化性: 44.02748 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: 4.08
• LOG S: -5.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5