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

• ChemBase编号: 352639
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1(c(nc(n1)CC(C)C)CCS(=O)CC)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCS(=O)CC)CC(C)C
• InChI: InChI=1S/C17H25N3O2S/c1-5-23(21)11-10-17-18-16(12-13(2)3)19-20(17)14-8-6-7-9-15(14)22-4/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: AFQAGARQINTVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethanesulfinyl)ethyl]-1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(ethanesulfinyl)ethyl]-1-(2-methoxyphenyl)-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 5-[2-(ethylsulfinyl)ethyl]-3-isobutyl-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): 2.498299
• LogD (pH = 7.4): 2.498325
• Log P: 2.4983253
• 摩尔折射率: 96.4573 cm^3
• 极化性: 37.309124 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.66
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 8