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

• ChemBase编号: 343974
• 分子式: C15H14N6O3S
• 平均质量: 358.37506
• 单一同位素质量: 358.08480934
• SMILES: c1(n(nc(n1)c1ccncc1)C1CS(=O)(=O)CC1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)c1nc(nn1C1CCS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C15H14N6O3S/c22-13-8-17-12(7-18-13)15-19-14(10-1-4-16-5-2-10)20-21(15)11-3-6-25(23,24)9-11/h1-2,4-5,7-8,11H,3,6,9H2,(H,18,22)
• InChIKey: QRTLEGMTMUVSAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.786873
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.04249923
• LogD (pH = 7.4): -0.041592862
• Log P: -0.04140562
• 摩尔折射率: 120.6509 cm^3
• 极化性: 35.597057 Å^3
• 极化表面积: 123.75 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: -0.37
• LOG S: -2.81
• 极化表面积: 123.75 Å^2
• 可自由旋转的化学键: 3