6-(4-fluorophenyl)-7-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 585042
• 分子式: C19H16FN5O3
• 平均质量: 381.3604432
• 单一同位素质量: 381.12371762
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NCc1noc(c1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C19H16FN5O3/c1-11-7-14(23-28-11)8-21-18(26)15-9-25-10-16(12-3-5-13(20)6-4-12)24(2)19(27)17(25)22-15/h3-7,9-10H,8H2,1-2H3,(H,21,26)
• InChIKey: NQHUBPKAJCWNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-7-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-7-methyl-N-[(5-methylisoxazol-3-yl)methyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.667755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2115526
• LogD (pH = 7.4): 1.2115537
• Log P: 1.2115539
• 摩尔折射率: 99.8518 cm^3
• 极化性: 36.09505 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.86
• 极化表面积: 94.43 Å^2
• 可自由旋转的化学键: 4