5-[2-(ethanesulfinyl)ethyl]-1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 494661
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: n1(nc(nc1CCS(=O)CC)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCS(=O)CC)C(C)C
• InChI: InChI=1S/C16H23N3O2S/c1-5-22(20)11-10-15-17-16(12(2)3)18-19(15)13-8-6-7-9-14(13)21-4/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: RYONNFLNWMMOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethanesulfinyl)ethyl]-1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(ethanesulfinyl)ethyl]-3-isopropyl-1-(2-methoxyphenyl)-1,2,4-triazole
• 别名: 5-[2-(ethylsulfinyl)ethyl]-3-isopropyl-1-(2-methoxyphenyl)-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): 2.3067937
• LogD (pH = 7.4): 2.3068166
• Log P: 2.3068168
• 摩尔折射率: 91.8822 cm^3
• 极化性: 35.467224 Å^3
• 极化表面积: 57.01 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.11
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 7