5-(2-methanesulfonylethyl)-1-phenyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole

• ChemBase编号: 586572
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(nn(c(n1)CCS(=O)(=O)C)c1ccccc1)C1(CC1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)CCc1nc(nn1c1ccccc1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-26(24,25)15-12-18-21-19(22-23(18)17-10-6-3-7-11-17)20(13-14-20)16-8-4-2-5-9-16/h2-11H,12-15H2,1H3
• InChIKey: QFBIAWDHKDNQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methanesulfonylethyl)-1-phenyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2-methanesulfonylethyl)-1-phenyl-3-(1-phenylcyclopropyl)-1,2,4-triazole
• 别名: 5-[2-(methylsulfonyl)ethyl]-1-phenyl-3-(1-phenylcyclopropyl)-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): 3.3590345
• LogD (pH = 7.4): 3.3590484
• Log P: 3.3590486
• 摩尔折射率: 113.7388 cm^3
• 极化性: 40.523285 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6