7-methyl-4-(4-methylpiperidine-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 834818
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CCC(CC3)C)c1)ccc(c2)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cc(nc2c1ccc(c2)C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H28N4O/c1-15(2)27-14-18(13-24-27)21-12-20(19-6-5-17(4)11-22(19)25-21)23(28)26-9-7-16(3)8-10-26/h5-6,11-16H,7-10H2,1-4H3
• InChIKey: NEJKJROKFPIFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(4-methylpiperidine-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-7-methyl-4-(4-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-7-methyl-4-[(4-methylpiperidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.313902
• LogD (pH = 7.4): 4.314017
• Log P: 4.3140182
• 摩尔折射率: 123.4179 cm^3
• 极化性: 45.133415 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3