2-(1-tert-butyl-1H-pyrazol-4-yl)-N,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 595699
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c3cn(nc3)C(C)(C)C)c1)c(ccc2)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C22H28N4O/c1-14(2)25(7)21(27)18-11-19(16-12-23-26(13-16)22(4,5)6)24-20-15(3)9-8-10-17(18)20/h8-14H,1-7H3
• InChIKey: YEDYVCYLLRKXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-N-isopropyl-N,8-dimethylquinoline-4-carboxamide
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-N-isopropyl-N,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2305284
• LogD (pH = 7.4): 4.230592
• Log P: 4.2305927
• 摩尔折射率: 120.5329 cm^3
• 极化性: 44.028645 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4