5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 252844
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1(c(nnc1S)N1CC(CC(C1)C)C)Cc1occc1
• Canonical SMILES: CC1CC(C)CN(C1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C14H20N4OS/c1-10-6-11(2)8-17(7-10)13-15-16-14(20)18(13)9-12-4-3-5-19-12/h3-5,10-11H,6-9H2,1-2H3,(H,16,20)
• InChIKey: AGVBDWZDDHQLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 5-(3,5-dimethylpiperidin-1-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD08691178
• PubChem SID: 164308754
• PubChem CID: 16227458

理论计算性质

• Log P: 3.0527828
• 摩尔折射率: 83.5994 cm^3
• 极化性: 30.86096 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.808368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0504174
• LogD (pH = 7.4): 2.9159162

分子性质

理化性质

• 熔点: 119 - 121°C
• 疏水性(logP): 1.603

产品相关信息

• 纯度: 95%