2-{5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 599657
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: n1(c(nc(n1)CCSC)CCn1nccc1C)c1ncccc1
• Canonical SMILES: CSCCc1nn(c(n1)CCn1nccc1C)c1ccccn1
• InChI: InChI=1S/C16H20N6S/c1-13-6-10-18-21(13)11-7-16-19-14(8-12-23-2)20-22(16)15-5-3-4-9-17-15/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: JRYSXEBDWOOFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7830343
• LogD (pH = 7.4): 2.7835565
• Log P: 2.7835631
• 摩尔折射率: 106.1481 cm^3
• 极化性: 35.152973 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7