4-cyclohexyl-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 239877
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: n1(c(n[nH]c1=S)c1ccncc1)C1CCCCC1
• Canonical SMILES: S=c1[nH]nc(n1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C13H16N4S/c18-13-16-15-12(10-6-8-14-9-7-10)17(13)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,16,18)
• InChIKey: OLEJDHJNTDGFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 4-cyclohexyl-5-(pyridin-4-yl)-2H-1,2,4-triazole-3-thione
• 别名: 4-cyclohexyl-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

登记号

• MDL号: MFCD00098123
• PubChem SID: 164295787
• PubChem CID: 854614

理论计算性质

• Acid pKa: 7.7332573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9838529
• LogD (pH = 7.4): 2.8386996
• Log P: 2.9894598
• 摩尔折射率: 75.581 cm^3
• 极化性: 29.134403 Å^3
• 极化表面积: 40.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.895

产品相关信息

• 纯度: 95%