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

• ChemBase编号: 397890
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(nc(nn1CCO)CCSC)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)c1n[nH]cc1)CCSC
• InChI: InChI=1S/C16H19N5OS/c1-23-11-7-15-18-16(21(20-15)9-10-22)13-4-2-12(3-5-13)14-6-8-17-19-14/h2-6,8,22H,7,9-11H2,1H3,(H,17,19)
• InChIKey: WJCDWTLATFZGOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8675146
• LogD (pH = 7.4): 2.8677227
• Log P: 2.8677254
• 摩尔折射率: 115.6866 cm^3
• 极化性: 37.009094 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: 1.97
• LOG S: -3.29
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7