3-[5-(5-hydroxypyrazin-2-yl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 843098
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1oc(cc1)C)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)c1nc(nn1C1CCS(=O)(=O)C1)c1ccc(o1)C
• InChI: InChI=1S/C15H15N5O4S/c1-9-2-3-12(24-9)14-18-15(11-6-17-13(21)7-16-11)20(19-14)10-4-5-25(22,23)8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,17,21)
• InChIKey: SQSYPDUTVCVARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-hydroxypyrazin-2-yl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(5-hydroxypyrazin-2-yl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 10.780423
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.40448028
• LogD (pH = 7.4): 0.4043065
• Log P: 0.4044825
• 摩尔折射率: 120.3484 cm^3
• 极化性: 35.175552 Å^3
• 极化表面积: 124.0 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: 8
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.27
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 3