6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 482407
• 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)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NCCC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCC)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-3-8-21-18(25)15-11-23-12-16(13-6-5-7-14(20)10-13)24(9-4-2)19(26)17(23)22-15/h4-7,10-12H,2-3,8-9H2,1H3,(H,21,25)
• InChIKey: FYHQOAXCKISXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-propylimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(3-chlorophenyl)-8-oxo-N-propyl-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.943092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9134252
• LogD (pH = 7.4): 2.913425
• Log P: 2.9134252
• 摩尔折射率: 102.1934 cm^3
• 极化性: 37.97307 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.61
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6