2-{5-[2-(1H-imidazol-2-yl)phenyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 498271
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(nc(nn1CCO)CCSC)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: OCCn1nc(nc1c1ccccc1c1ncc[nH]1)CCSC
• InChI: InChI=1S/C16H19N5OS/c1-23-11-6-14-19-16(21(20-14)9-10-22)13-5-3-2-4-12(13)15-17-7-8-18-15/h2-5,7-8,22H,6,9-11H2,1H3,(H,17,18)
• InChIKey: NQYFTLGNQFQRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.422666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7989316
• LogD (pH = 7.4): 2.3908055
• Log P: 2.4119344
• 摩尔折射率: 125.2914 cm^3
• 极化性: 36.33278 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 1.18
• LOG S: -2.61
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7