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

• ChemBase编号: 609356
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1ncccc1)c1c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)c1nc(nn1C1CCS(=O)(=O)C1)c1ccccn1)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-9-14(12(2)24-11)17-19-16(15-5-3-4-7-18-15)20-21(17)13-6-8-25(22,23)10-13/h3-5,7,9,13H,6,8,10H2,1-2H3
• InChIKey: PJFLUPQJELCSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-3-(pyridin-2-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 2-[5-(2,5-dimethyl-3-furyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5722225
• LogD (pH = 7.4): 1.5722226
• Log P: 1.5722226
• 摩尔折射率: 125.4831 cm^3
• 极化性: 37.141552 Å^3
• 极化表面积: 90.88 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: 0
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 3