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

• ChemBase编号: 822883
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: C1(S(=O)(=O)c2ccccc2)(c2nc(n[nH]2)C2COCC2)CC1
• Canonical SMILES: O=S(=O)(C1(CC1)c1[nH]nc(n1)C1COCC1)c1ccccc1
• InChI: InChI=1S/C15H17N3O3S/c19-22(20,12-4-2-1-3-5-12)15(7-8-15)14-16-13(17-18-14)11-6-9-21-10-11/h1-5,11H,6-10H2,(H,16,17,18)
• InChIKey: COXUXLYCEQCUSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.68481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7390289
• LogD (pH = 7.4): 1.7179822
• Log P: 1.7393246
• 摩尔折射率: 82.4848 cm^3
• 极化性: 32.076935 Å^3
• 极化表面积: 84.94 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: 1
• Log P: -0.25
• LOG S: -1.32
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4