5-[2-(ethanesulfinyl)ethyl]-1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 404167
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: n1(c(nc(n1)CC(C)C)CCS(=O)CC)c1cc(ccc1)C
• Canonical SMILES: CCS(=O)CCc1nc(nn1c1cccc(c1)C)CC(C)C
• InChI: InChI=1S/C17H25N3OS/c1-5-22(21)10-9-17-18-16(11-13(2)3)19-20(17)15-8-6-7-14(4)12-15/h6-8,12-13H,5,9-11H2,1-4H3
• InChIKey: YECLUALTRCTUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethanesulfinyl)ethyl]-1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(ethanesulfinyl)ethyl]-1-(3-methylphenyl)-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 5-[2-(ethylsulfinyl)ethyl]-3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1941886
• LogD (pH = 7.4): 3.194216
• Log P: 3.1942165
• 摩尔折射率: 95.0353 cm^3
• 极化性: 36.55795 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.92
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 7