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

• ChemBase编号: 723935
• 分子式: C16H16N8O3
• 平均质量: 368.35004
• 单一同位素质量: 368.13453641
• SMILES: c1(n2c(nc1)CN(C(=O)COc1ccc(n3nnnc3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H16N8O3/c17-16(26)13-7-18-14-8-22(5-6-23(13)14)15(25)9-27-12-3-1-11(2-4-12)24-10-19-20-21-24/h1-4,7,10H,5-6,8-9H2,(H2,17,26)
• InChIKey: MAARRMNOQIEYNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871563
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5551817
• LogD (pH = 7.4): -1.5270195
• Log P: -1.5266463
• 摩尔折射率: 95.9343 cm^3
• 极化性: 35.385704 Å^3
• 极化表面积: 134.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.86
• 极化表面积: 134.05 Å^2
• 可自由旋转的化学键: 5