N-(2,2-difluoroethyl)-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 504520
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: FC(CNC(=O)c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F)F
• InChI: InChI=1S/C20H19F3N4O2/c1-12(2)7-8-27-16(13-3-5-14(21)6-4-13)11-26-10-15(25-18(26)20(27)29)19(28)24-9-17(22)23/h3-7,10-11,17H,8-9H2,1-2H3,(H,24,28)
• InChIKey: UZRIGKNFCGIJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2,2-difluoroethyl)-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(2,2-difluoroethyl)-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.864511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.669084
• LogD (pH = 7.4): 2.6690838
• Log P: 2.669084
• 摩尔折射率: 102.8483 cm^3
• 极化性: 37.1772 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.81
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6