2-(1-ethyl-1H-pyrazol-4-yl)-7-methoxy-N-(oxan-3-yl)quinoline-4-carboxamide

• ChemBase编号: 579989
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c2nc3c(c(C(=O)NC4COCCC4)c2)ccc(c3)OC)cn(nc1)CC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)NC1CCCOC1)c1cnn(c1)CC
• InChI: InChI=1S/C21H24N4O3/c1-3-25-12-14(11-22-25)19-10-18(21(26)23-15-5-4-8-28-13-15)17-7-6-16(27-2)9-20(17)24-19/h6-7,9-12,15H,3-5,8,13H2,1-2H3,(H,23,26)
• InChIKey: RVNNKAQTGVQBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-methoxy-N-(oxan-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-7-methoxy-N-(oxan-3-yl)quinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-methoxy-N-(tetrahydro-2H-pyran-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.292512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.283757
• LogD (pH = 7.4): 2.2838767
• Log P: 2.2838783
• 摩尔折射率: 117.0885 cm^3
• 极化性: 42.836838 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.65
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5