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

• ChemBase编号: 861812
• 分子式: C16H13FN8O2
• 平均质量: 368.3252232
• 单一同位素质量: 368.11454992
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C16H13FN8O2/c1-24-12(9-2-4-10(17)5-3-9)8-25-7-11(19-14(25)16(24)27)15(26)18-6-13-20-22-23-21-13/h2-5,7-8H,6H2,1H3,(H,18,26)(H,20,21,22,23)
• InChIKey: NYOPTFNKXVXGSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.113039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3064682
• LogD (pH = 7.4): -1.7079577
• Log P: -0.10506839
• 摩尔折射率: 95.3699 cm^3
• 极化性: 33.4929 Å^3
• 极化表面积: 121.69 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: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.88
• 极化表面积: 122.86 Å^2
• 可自由旋转的化学键: 4