5-[1-(ethanesulfonyl)ethyl]-1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazole

• ChemBase编号: 550369
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc(nn1c1cc(ccc1)C)c1ccccc1)C(S(=O)(=O)CC)C
• Canonical SMILES: CCS(=O)(=O)C(c1nc(nn1c1cccc(c1)C)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-4-25(23,24)15(3)19-20-18(16-10-6-5-7-11-16)21-22(19)17-12-8-9-14(2)13-17/h5-13,15H,4H2,1-3H3
• InChIKey: VZWVOFURRLSKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(ethanesulfonyl)ethyl]-1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(ethanesulfonyl)ethyl]-1-(3-methylphenyl)-3-phenyl-1,2,4-triazole
• 别名: 5-[1-(ethylsulfonyl)ethyl]-1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 17.180601
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.265438
• LogD (pH = 7.4): 4.2654395
• Log P: 4.2654395
• 摩尔折射率: 111.3712 cm^3
• 极化性: 40.104412 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: 3.26
• LOG S: -4.58
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5