7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-6-(4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 674874
• 分子式: C20H20F2N4O3
• 平均质量: 402.3946064
• 单一同位素质量: 402.15034696
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)NCC(F)F
• InChI: InChI=1S/C20H20F2N4O3/c1-29-14-6-4-13(5-7-14)16-11-25-10-15(19(27)23-8-17(21)22)24-18(25)20(28)26(16)9-12-2-3-12/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,23,27)
• InChIKey: UBAWSMKDHSXIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-6-(4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-6-(4-methoxyphenyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-6-(4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.865068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7880421
• LogD (pH = 7.4): 1.788042
• Log P: 1.7880421
• 摩尔折射率: 101.9189 cm^3
• 极化性: 37.677753 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.83
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7