6-(2-chlorophenyl)-N-(2,2-difluoroethyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 628891
• 分子式: C16H13ClF2N4O2
• 平均质量: 366.7498264
• 单一同位素质量: 366.0695098
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: FC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)F
• InChI: InChI=1S/C16H13ClF2N4O2/c1-22-12(9-4-2-3-5-10(9)17)8-23-7-11(21-14(23)16(22)25)15(24)20-6-13(18)19/h2-5,7-8,13H,6H2,1H3,(H,20,24)
• InChIKey: VNIWGXQSLFHOPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.8655815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7691807
• LogD (pH = 7.4): 1.7691805
• Log P: 1.7691807
• 摩尔折射率: 88.3185 cm^3
• 极化性: 32.33326 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4