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

• ChemBase编号: 597419
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC)c1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O2/c1-3-8-22-14(11-6-4-5-7-12(11)18)10-21-9-13(16(23)19-2)20-15(21)17(22)24/h3-7,9-10H,1,8H2,2H3,(H,19,23)
• InChIKey: BQGAAPRBALEAQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0340948
• LogD (pH = 7.4): 2.0340946
• Log P: 2.0340948
• 摩尔折射率: 92.9208 cm^3
• 极化性: 34.313248 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: 1.88
• LOG S: -3.31
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4