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

• ChemBase编号: 540533
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C(C)C)c1)cc(cc2)C)N1C(C)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H28N4O/c1-15(2)27-14-18(13-24-27)21-12-20(19-9-8-16(3)11-22(19)25-21)23(28)26-10-6-5-7-17(26)4/h8-9,11-15,17H,5-7,10H2,1-4H3
• InChIKey: QHKAKRJOBCPMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(2-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-(2-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-7-methyl-4-[(2-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): 4.443459
• LogD (pH = 7.4): 4.4435725
• Log P: 4.443574
• 摩尔折射率: 123.2881 cm^3
• 极化性: 45.133404 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