7-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 477475
• 分子式: C12H16N8O2
• 平均质量: 304.30784
• 单一同位素质量: 304.13962179
• SMILES: c1(n2c(nc1)CN(C(=O)CCn1nnnc1C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CCn1nnnc1C
• InChI: InChI=1S/C12H16N8O2/c1-8-15-16-17-20(8)3-2-11(21)18-4-5-19-9(12(13)22)6-14-10(19)7-18/h6H,2-5,7H2,1H3,(H2,13,22)
• InChIKey: DOJRFWVEWUOHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.695394
• LogD (pH = 7.4): -2.6672292
• Log P: -2.6668558
• 摩尔折射率: 89.1529 cm^3
• 极化性: 28.125921 Å^3
• 极化表面积: 124.82 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: 6
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.23
• 极化表面积: 124.82 Å^2
• 可自由旋转的化学键: 4