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

• ChemBase编号: 324157
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(C(=O)N(C2CCOCC2)C)c2c(nc(c3cn(nc3)C(C)C)c1)c(ccc2)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C(C)C)C1CCOCC1
• InChI: InChI=1S/C23H28N4O2/c1-15(2)27-14-17(13-24-27)21-12-20(19-7-5-6-16(3)22(19)25-21)23(28)26(4)18-8-10-29-11-9-18/h5-7,12-15,18H,8-11H2,1-4H3
• InChIKey: DISKJFATWLIFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(oxan-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-(oxan-4-yl)quinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N,8-dimethyl-N-(tetrahydro-2H-pyran-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): 3.1377528
• LogD (pH = 7.4): 3.1378183
• Log P: 3.137819
• 摩尔折射率: 125.2028 cm^3
• 极化性: 45.792953 Å^3
• 极化表面积: 60.25 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: 2.25
• LOG S: -3.99
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4