3-(2-methoxyphenoxymethyl)-5-[1-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 570051
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(nc(nn1CCC)COc1c(OC)cccc1)C(SC)C
• Canonical SMILES: CCCn1nc(nc1C(SC)C)COc1ccccc1OC
• InChI: InChI=1S/C16H23N3O2S/c1-5-10-19-16(12(2)22-4)17-15(18-19)11-21-14-9-7-6-8-13(14)20-3/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: UYCZBPSOBLIQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxymethyl)-5-[1-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyphenoxymethyl)-5-[1-(methylsulfanyl)ethyl]-1-propyl-1,2,4-triazole
• 别名: 3-[(2-methoxyphenoxy)methyl]-5-[1-(methylthio)ethyl]-1-propyl-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): 3.6044233
• LogD (pH = 7.4): 3.6044283
• Log P: 3.6044285
• 摩尔折射率: 101.8726 cm^3
• 极化性: 34.914623 Å^3
• 极化表面积: 49.17 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: 3.14
• LOG S: -4.23
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8