3-[1-(6-methylpyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyridin-2-ol

• ChemBase编号: 492990
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n(nc(n1)CCSC)c1nc(ccc1)C)c1c(nccc1)O
• Canonical SMILES: CSCCc1nc(n(n1)c1cccc(n1)C)c1cccnc1O
• InChI: InChI=1S/C16H17N5OS/c1-11-5-3-7-14(18-11)21-15(12-6-4-9-17-16(12)22)19-13(20-21)8-10-23-2/h3-7,9H,8,10H2,1-2H3,(H,17,22)
• InChIKey: UWFXJIALJIZZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methylpyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyridin-2-ol
• IUPAC传统名: 3-[2-(6-methylpyridin-2-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]pyridin-2-ol
• 别名: 3-{1-(6-methylpyridin-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.769583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5662246
• LogD (pH = 7.4): 3.5663476
• Log P: 3.5665321
• 摩尔折射率: 103.2866 cm^3
• 极化性: 35.21339 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.65
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5