1-butyl-3-[2-(methylsulfanyl)ethyl]-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 392923
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(nc(nn1CCCC)CCSC)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CCCCn1nc(nc1c1cccc(c1)n1cnnc1)CCSC
• InChI: InChI=1S/C17H22N6S/c1-3-4-9-23-17(20-16(21-23)8-10-24-2)14-6-5-7-15(11-14)22-12-18-19-13-22/h5-7,11-13H,3-4,8-10H2,1-2H3
• InChIKey: WNCWPPRUVJTJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-[2-(methylsulfanyl)ethyl]-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-[2-(methylsulfanyl)ethyl]-5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole
• 别名: 1-butyl-3-[2-(methylthio)ethyl]-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-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): 3.0613332
• LogD (pH = 7.4): 3.061523
• Log P: 3.0615253
• 摩尔折射率: 132.9809 cm^3
• 极化性: 38.520287 Å^3
• 极化表面积: 61.42 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: 3.4
• LOG S: -4.6
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 8