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

• ChemBase编号: 628860
• 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(Cn3nnnc3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H16N8O2/c17-15(25)13-7-18-14-9-22(5-6-24(13)14)16(26)12-3-1-11(2-4-12)8-23-10-19-20-21-23/h1-4,7,10H,5-6,8-9H2,(H2,17,25)
• InChIKey: ANKHGAIOKBXAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[4-(1H-tetrazol-1-ylmethyl)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): -1.1513817
• LogD (pH = 7.4): -1.1232338
• Log P: -1.1228607
• 摩尔折射率: 105.797 cm^3
• 极化性: 33.743347 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: -0.33
• LOG S: -2.79
• 极化表面积: 124.82 Å^2
• 可自由旋转的化学键: 4