5-[2-(benzenesulfonyl)ethyl]-1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 458336
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: n1(c(nc(n1)C)CCS(=O)(=O)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CCS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H16FN3O2S/c1-13-19-17(21(20-13)15-9-7-14(18)8-10-15)11-12-24(22,23)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
• InChIKey: QXPUXCCKUAVCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzenesulfonyl)ethyl]-1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(benzenesulfonyl)ethyl]-1-(4-fluorophenyl)-3-methyl-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-methyl-5-[2-(phenylsulfonyl)ethyl]-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 90.9942 cm^3
• 极化性: 35.366283 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.105612
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0373075
• LogD (pH = 7.4): 3.03734
• Log P: 3.0373404