6-(4-fluorophenyl)-N-[1-(furan-2-yl)ethyl]-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 539162
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NC(c1occc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NC(c1ccco1)C
• InChI: InChI=1S/C20H17FN4O3/c1-12(17-4-3-9-28-17)22-19(26)15-10-25-11-16(13-5-7-14(21)8-6-13)24(2)20(27)18(25)23-15/h3-12H,1-2H3,(H,22,26)
• InChIKey: SQBOKWCUUOPFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-[1-(furan-2-yl)ethyl]-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[1-(furan-2-yl)ethyl]-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-N-[1-(2-furyl)ethyl]-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.819675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.042797
• LogD (pH = 7.4): 2.0427969
• Log P: 2.042797
• 摩尔折射率: 100.592 cm^3
• 极化性: 37.001507 Å^3
• 极化表面积: 80.37 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: 2.22
• LOG S: -3.87
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 4