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

• ChemBase编号: 530229
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)F)cc(n1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc2n(c1)cc(n(c2=O)CC=C)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN4O2/c1-3-8-22-14(11-4-6-12(18)7-5-11)10-21-9-13(16(23)19-2)20-15(21)17(22)24/h3-7,9-10H,1,8H2,2H3,(H,19,23)
• InChIKey: NQMSXDDFUHVWGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.572752
• LogD (pH = 7.4): 1.5727519
• Log P: 1.572752
• 摩尔折射率: 88.3324 cm^3
• 极化性: 32.115154 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.87
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4