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

• ChemBase编号: 538985
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C
• InChI: InChI=1S/C19H19ClN4O2/c1-11(12-7-8-12)21-18(25)15-9-24-10-16(13-5-3-4-6-14(13)20)23(2)19(26)17(24)22-15/h3-6,9-12H,7-8H2,1-2H3,(H,21,25)
• InChIKey: QXTXIYYUPYEKAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4999971
• LogD (pH = 7.4): 2.4999971
• Log P: 2.4999971
• 摩尔折射率: 100.1189 cm^3
• 极化性: 37.5093 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: 2.23
• LOG S: -3.81
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4