N,8-dimethyl-N-(1-methylpiperidin-4-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 373884
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(C(=O)N(C2CCN(CC2)C)C)c2c(nc(c3cn(nc3)C(C)C)c1)c(ccc2)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C24H31N5O/c1-16(2)29-15-18(14-25-29)22-13-21(20-8-6-7-17(3)23(20)26-22)24(30)28(5)19-9-11-27(4)12-10-19/h6-8,13-16,19H,9-12H2,1-5H3
• InChIKey: HGSRKDNEWRWLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(1-methylpiperidin-4-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N,8-dimethyl-N-(1-methylpiperidin-4-yl)quinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N,8-dimethyl-N-(1-methylpiperidin-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31318963
• LogD (pH = 7.4): 2.061291
• Log P: 3.2034392
• 摩尔折射率: 132.1784 cm^3
• 极化性: 48.50072 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4