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

• ChemBase编号: 728301
• 分子式: C20H19FN6O3
• 平均质量: 410.4016632
• 单一同位素质量: 410.15026672
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCCn1cccn1
• InChI: InChI=1S/C20H19FN6O3/c1-25-17(14-5-4-13(30-2)10-15(14)21)12-26-11-16(24-18(26)20(25)29)19(28)22-7-9-27-8-3-6-23-27/h3-6,8,10-12H,7,9H2,1-2H3,(H,22,28)
• InChIKey: IXBUTWNOCRNNLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.921304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9132792
• LogD (pH = 7.4): 0.91341007
• Log P: 0.91341186
• 摩尔折射率: 118.6253 cm^3
• 极化性: 39.502842 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.98
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 6