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

• ChemBase编号: 318856
• 分子式: C16H16N8O2
• 平均质量: 352.35064
• 单一同位素质量: 352.13962179
• SMILES: c1(n2c(nc1)CN(C(=O)c1ccc(c3nn(nn3)C)cc1)CC2)C(=O)N
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H16N8O2/c1-22-20-15(19-21-22)10-2-4-11(5-3-10)16(26)23-6-7-24-12(14(17)25)8-18-13(24)9-23/h2-5,8H,6-7,9H2,1H3,(H2,17,25)
• InChIKey: JBFWSEWWANLHKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14039789
• LogD (pH = 7.4): -0.11166958
• Log P: -0.11128877
• 摩尔折射率: 116.286 cm^3
• 极化性: 34.38404 Å^3
• 极化表面积: 124.82 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: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.9
• 极化表面积: 124.82 Å^2
• 可自由旋转的化学键: 3