2-methyl-5-[1-(4-methylpyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrazine

• ChemBase编号: 782793
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: n1(c(nc(n1)CCSC)c1ncc(nc1)C)c1nccc(c1)C
• Canonical SMILES: CSCCc1nc(n(n1)c1nccc(c1)C)c1ncc(nc1)C
• InChI: InChI=1S/C16H18N6S/c1-11-4-6-17-15(8-11)22-16(13-10-18-12(2)9-19-13)20-14(21-22)5-7-23-3/h4,6,8-10H,5,7H2,1-3H3
• InChIKey: DRYMJBPGCRZUPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.872515
• LogD (pH = 7.4): 2.8727574
• Log P: 2.8727605
• 摩尔折射率: 103.5045 cm^3
• 极化性: 35.47991 Å^3
• 极化表面积: 69.38 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: 0
• Log P: 2.65
• LOG S: -3.84
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5