3-[5-(6-oxo-1,6-dihydropyridin-3-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 733240
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: n1(c(nc(n1)Cc1sccc1)c1c[nH]c(=O)cc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=c1ccc(c[nH]1)c1nc(nn1C1CCS(=O)(=O)C1)Cc1cccs1
• InChI: InChI=1S/C16H16N4O3S2/c21-15-4-3-11(9-17-15)16-18-14(8-13-2-1-6-24-13)19-20(16)12-5-7-25(22,23)10-12/h1-4,6,9,12H,5,7-8,10H2,(H,17,21)
• InChIKey: QSKZYLJKDAIATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(6-oxo-1,6-dihydropyridin-3-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(6-oxo-1H-pyridin-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.141265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.05975
• LogD (pH = 7.4): 1.05968
• Log P: 1.059752
• 摩尔折射率: 106.7642 cm^3
• 极化性: 36.453 Å^3
• 极化表面积: 93.95 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.83
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4