3-{[1-(3-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 489086
• 分子式: C18H20FN3O3S
• 平均质量: 377.4331032
• 单一同位素质量: 377.12094074
• SMILES: n1(nc(nc1CC1C=CS(=O)(=O)C1)C1CCOCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CC1C=CS(=O)(=O)C1)C1CCOCC1
• InChI: InChI=1S/C18H20FN3O3S/c19-15-2-1-3-16(11-15)22-17(10-13-6-9-26(23,24)12-13)20-18(21-22)14-4-7-25-8-5-14/h1-3,6,9,11,13-14H,4-5,7-8,10,12H2
• InChIKey: VABQRPCOCDUDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-(3-fluorophenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-1-(3-fluorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.433261
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7703007
• LogD (pH = 7.4): 1.770323
• Log P: 1.7703234
• 摩尔折射率: 97.6488 cm^3
• 极化性: 37.7373 Å^3
• 极化表面积: 74.08 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: 1.44
• LOG S: -3.18
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4