4-[1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1λ6-thiane-1,1-dione

• ChemBase编号: 625002
• 分子式: C16H17FN6O2S
• 平均质量: 376.4085832
• 单一同位素质量: 376.11177303
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1CCS(=O)(=O)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1C1CCS(=O)(=O)CC1)Cn1cncn1
• InChI: InChI=1S/C16H17FN6O2S/c17-13-3-1-2-4-14(13)23-16(12-5-7-26(24,25)8-6-12)20-15(21-23)9-22-11-18-10-19-22/h1-4,10-12H,5-9H2
• InChIKey: NHGMYVRLFASTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-(2-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7716503
• LogD (pH = 7.4): 0.77186704
• Log P: 0.7718698
• 摩尔折射率: 106.5569 cm^3
• 极化性: 36.22725 Å^3
• 极化表面积: 95.56 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.4
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 4