3-cyclopropyl-5-(4-methanesulfonylphenyl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 821378
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(nn(c1c1ccc(S(=O)(=O)C)cc1)CCc1ccccc1)C1CC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nc(nn1CCc1ccccc1)C1CC1
• InChI: InChI=1S/C20H21N3O2S/c1-26(24,25)18-11-9-17(10-12-18)20-21-19(16-7-8-16)22-23(20)14-13-15-5-3-2-4-6-15/h2-6,9-12,16H,7-8,13-14H2,1H3
• InChIKey: LELXUFJKOATMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(4-methanesulfonylphenyl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(4-methanesulfonylphenyl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[4-(methylsulfonyl)phenyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.679338
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8084245
• LogD (pH = 7.4): 3.808465
• Log P: 3.8084657
• 摩尔折射率: 124.6319 cm^3
• 极化性: 40.335293 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: 2.74
• LOG S: -4.22
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6