2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 838135
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c3cn(nc3)C(C)(C)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)(C)C)C(=O)N(C(C)C)C
• InChI: InChI=1S/C23H30N4O/c1-8-16-9-10-20-18(11-16)19(22(28)26(7)15(2)3)12-21(25-20)17-13-24-27(14-17)23(4,5)6/h9-15H,8H2,1-7H3
• InChIKey: ZDJPSRAFYDJFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-6-ethyl-N-isopropyl-N-methylquinoline-4-carboxamide
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N-isopropyl-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6750875
• LogD (pH = 7.4): 4.6751604
• Log P: 4.6751614
• 摩尔折射率: 125.1339 cm^3
• 极化性: 45.87338 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.71
• 极化表面积: 51.02 Å^2