2-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 533332
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c2nc3c(c(C(=O)NC4C(=O)N(CC4)C)c2)ccc(c3)F)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(F)ccc2c(c1)C(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C20H20FN5O2/c1-3-26-11-12(10-22-26)17-9-15(14-5-4-13(21)8-18(14)23-17)19(27)24-16-6-7-25(2)20(16)28/h4-5,8-11,16H,3,6-7H2,1-2H3,(H,24,27)
• InChIKey: GCPZIYOTANVZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-7-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)quinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.202763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3844014
• LogD (pH = 7.4): 1.3844458
• Log P: 1.3844464
• 摩尔折射率: 112.9289 cm^3
• 极化性: 40.4845 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4