8-{5-[2-(methylsulfanyl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 855006
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1(nc(nc1CCSC)C(C)C)c1c2ncccc2ccc1
• Canonical SMILES: CSCCc1nc(nn1c1cccc2c1nccc2)C(C)C
• InChI: InChI=1S/C17H20N4S/c1-12(2)17-19-15(9-11-22-3)21(20-17)14-8-4-6-13-7-5-10-18-16(13)14/h4-8,10,12H,9,11H2,1-3H3
• InChIKey: ADCGVPRFGMZKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[2-(methylsulfanyl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-isopropyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-isopropyl-5-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3540716
• LogD (pH = 7.4): 4.3565154
• Log P: 4.356547
• 摩尔折射率: 92.8628 cm^3
• 极化性: 37.14388 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.39
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5