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

• ChemBase编号: 628572
• 分子式: C19H17FN6O2
• 平均质量: 380.3756832
• 单一同位素质量: 380.13970203
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C19H17FN6O2/c1-24-9-12(8-22-24)7-21-18(27)15-10-26-11-16(13-3-5-14(20)6-4-13)25(2)19(28)17(26)23-15/h3-6,8-11H,7H2,1-2H3,(H,21,27)
• InChIKey: FGEPYDSOZMAYTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9937547
• LogD (pH = 7.4): 0.9938342
• Log P: 0.9938354
• 摩尔折射率: 112.6857 cm^3
• 极化性: 36.87169 Å^3
• 极化表面积: 85.05 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: 0.66
• LOG S: -2.54
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 4