6-(2-chlorophenyl)-N-ethyl-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 838527
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccccc1Cl
• InChI: InChI=1S/C16H15ClN4O2/c1-3-18-15(22)12-8-21-9-13(10-6-4-5-7-11(10)17)20(2)16(23)14(21)19-12/h4-9H,3H2,1-2H3,(H,18,22)
• InChIKey: WUMVLRVNUQLRCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.659653
• LogD (pH = 7.4): 1.6596528
• Log P: 1.659653
• 摩尔折射率: 88.5067 cm^3
• 极化性: 32.728092 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.91
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 3