5-(methanesulfonylmethyl)-3-phenyl-1-[4-(propan-2-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 374674
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc(nn1c1ccc(cc1)C(C)C)c1ccccc1)CS(=O)(=O)C
• Canonical SMILES: CC(c1ccc(cc1)n1nc(nc1CS(=O)(=O)C)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-14(2)15-9-11-17(12-10-15)22-18(13-25(3,23)24)20-19(21-22)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3
• InChIKey: FOSKCWACTCIAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methanesulfonylmethyl)-3-phenyl-1-[4-(propan-2-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-isopropylphenyl)-5-(methanesulfonylmethyl)-3-phenyl-1,2,4-triazole
• 别名: 1-(4-isopropylphenyl)-5-[(methylsulfonyl)methyl]-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.850384
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0053267
• LogD (pH = 7.4): 4.0053287
• Log P: 4.0053287
• 摩尔折射率: 111.3613 cm^3
• 极化性: 40.101593 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.65
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5