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

• ChemBase编号: 746045
• 分子式: C14H16F3N3O3S
• 平均质量: 363.3553496
• 单一同位素质量: 363.08644705
• SMILES: n1c(nn(c1C1CCS(=O)(=O)CC1)CC(F)(F)F)c1oc(cc1)C
• Canonical SMILES: FC(Cn1nc(nc1C1CCS(=O)(=O)CC1)c1ccc(o1)C)(F)F
• InChI: InChI=1S/C14H16F3N3O3S/c1-9-2-3-11(23-9)12-18-13(20(19-12)8-14(15,16)17)10-4-6-24(21,22)7-5-10/h2-3,10H,4-8H2,1H3
• InChIKey: YXBQBEUFKGCTHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7049258
• LogD (pH = 7.4): 1.7049276
• Log P: 1.7049276
• 摩尔折射率: 103.0832 cm^3
• 极化性: 30.934025 Å^3
• 极化表面积: 77.99 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: 0
• Log P: 1.61
• LOG S: -3.22
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 4