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

• ChemBase编号: 567022
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2nc3c(c(C(=O)NC(C)C)c2C)cc(cc3)C)cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-6-9-25-12-16(11-22-25)20-15(5)19(21(26)23-13(2)3)17-10-14(4)7-8-18(17)24-20/h7-8,10-13H,6,9H2,1-5H3,(H,23,26)
• InChIKey: OQKUCDPJIACNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-(propan-2-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-3,6-dimethyl-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-isopropyl-3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.729164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3455453
• LogD (pH = 7.4): 4.3457065
• Log P: 4.345709
• 摩尔折射率: 116.1444 cm^3
• 极化性: 42.098938 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.15
• LOG S: -5.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5