6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 346987
• 分子式: C19H18FN7O3
• 平均质量: 411.3897232
• 单一同位素质量: 411.14551569
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCn1cnnc1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCCn1cnnc1
• InChI: InChI=1S/C19H18FN7O3/c1-25-16(13-4-3-12(30-2)7-14(13)20)9-27-8-15(24-17(27)19(25)29)18(28)21-5-6-26-10-22-23-11-26/h3-4,7-11H,5-6H2,1-2H3,(H,21,28)
• InChIKey: UACAVWYPKZWJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-[2-(1,2,4-triazol-4-yl)ethyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.922147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36996588
• LogD (pH = 7.4): -0.36969733
• Log P: -0.3696938
• 摩尔折射率: 107.7896 cm^3
• 极化性: 38.68171 Å^3
• 极化表面积: 107.17 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: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.42
• 极化表面积: 108.34 Å^2
• 可自由旋转的化学键: 6