5-[2-(benzenesulfonyl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 696207
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1c(n[nH]c1CCS(=O)(=O)c1ccccc1)C1COCC1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C14H17N3O3S/c18-21(19,12-4-2-1-3-5-12)9-7-13-15-14(17-16-13)11-6-8-20-10-11/h1-5,11H,6-10H2,(H,15,16,17)
• InChIKey: YGHCCPNGCPPYPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.54

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.021632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2318217
• LogD (pH = 7.4): 1.1430017
• Log P: 1.2331592
• 摩尔折射率: 80.0992 cm^3
• 极化性: 30.963041 Å^3
• 极化表面积: 84.94 Å^2