N-ethyl-3,6-dimethyl-N-(propan-2-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 446745
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(c1c(c(c2cn(nc2)C(C)C)nc2c1cc(cc2)C)C)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnn(c1)C(C)C)C(C)C
• InChI: InChI=1S/C23H30N4O/c1-8-26(14(2)3)23(28)21-17(7)22(18-12-24-27(13-18)15(4)5)25-20-10-9-16(6)11-19(20)21/h9-15H,8H2,1-7H3
• InChIKey: BIIARNWLJLLLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,6-dimethyl-N-(propan-2-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-2-(1-isopropylpyrazol-4-yl)-3,6-dimethylquinoline-4-carboxamide
• 别名: N-ethyl-N-isopropyl-2-(1-isopropyl-1H-pyrazol-4-yl)-3,6-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.820096
• LogD (pH = 7.4): 4.8202434
• Log P: 4.8202453
• 摩尔折射率: 125.6845 cm^3
• 极化性: 45.792015 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: 4.19
• LOG S: -5.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5