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

• ChemBase编号: 740972
• 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)C(n1nnnc1)c1ccccc1)CC2)C(=O)N
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H16N8O2/c17-15(25)12-8-18-13-9-22(6-7-23(12)13)16(26)14(24-10-19-20-21-24)11-4-2-1-3-5-11/h1-5,8,10,14H,6-7,9H2,(H2,17,25)
• InChIKey: IXCZTLPJCKNOTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1190397
• LogD (pH = 7.4): -1.0908773
• Log P: -1.0905039
• 摩尔折射率: 104.3707 cm^3
• 极化性: 34.023476 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: 0.86
• LOG S: -2.5
• 极化表面积: 124.82 Å^2
• 可自由旋转的化学键: 4