2-[5-(methoxymethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine

• ChemBase编号: 591626
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1(c(nc(n1)CCSC)COC)c1nc(ccc1)C
• Canonical SMILES: COCc1nc(nn1c1cccc(n1)C)CCSC
• InChI: InChI=1S/C13H18N4OS/c1-10-5-4-6-12(14-10)17-13(9-18-2)15-11(16-17)7-8-19-3/h4-6H,7-9H2,1-3H3
• InChIKey: XLCLWRRFPYUTCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.380313
• LogD (pH = 7.4): 2.3804634
• Log P: 2.3804653
• 摩尔折射率: 78.9416 cm^3
• 极化性: 29.6042 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.52
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6