3-{[2-(furan-2-yl)-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 331059
• 分子式: C14H14N4O4S
• 平均质量: 334.35036
• 单一同位素质量: 334.07357595
• SMILES: n12c(nc(n1)c1occc1)[nH]c(cc2=O)CC1CS(=O)(=O)CC1
• Canonical SMILES: O=c1cc(CC2CCS(=O)(=O)C2)[nH]c2n1nc(n2)c1ccco1
• InChI: InChI=1S/C14H14N4O4S/c19-12-7-10(6-9-3-5-23(20,21)8-9)15-14-16-13(17-18(12)14)11-2-1-4-22-11/h1-2,4,7,9H,3,5-6,8H2,(H,15,16,17)
• InChIKey: WBYVIXHFBYEYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(furan-2-yl)-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(furan-2-yl)-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(2-furyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.493774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0273772
• LogD (pH = 7.4): 1.0270438
• Log P: 1.0273814
• 摩尔折射率: 95.7415 cm^3
• 极化性: 31.92921 Å^3
• 极化表面积: 107.09 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: -1.79
• LOG S: -0.1
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3