N-ethyl-7-methoxy-N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 567867
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(CC)C)c1)ccc(c2)OC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)OC)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-6-23(4)20(25)17-10-18(14-11-21-24(12-14)13(2)3)22-19-9-15(26-5)7-8-16(17)19/h7-13H,6H2,1-5H3
• InChIKey: HQARAEQEXOHXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-methoxy-N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2-(1-isopropylpyrazol-4-yl)-7-methoxy-N-methylquinoline-4-carboxamide
• 别名: N-ethyl-2-(1-isopropyl-1H-pyrazol-4-yl)-7-methoxy-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.862234
• LogD (pH = 7.4): 2.862347
• Log P: 2.8623483
• 摩尔折射率: 112.8979 cm^3
• 极化性: 41.054462 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.23
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5