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

• ChemBase编号: 252892
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1(c(nnc1S)N1CC(CCC1)C)Cc1occc1
• Canonical SMILES: CC1CCCN(C1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C13H18N4OS/c1-10-4-2-6-16(8-10)12-14-15-13(19)17(12)9-11-5-3-7-18-11/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,15,19)
• InChIKey: ARVQLMNXLWUMIX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691213
• PubChem SID: 164308802
• PubChem CID: 16227490

理论计算性质

• Acid pKa: 7.74933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6851463
• LogD (pH = 7.4): 2.5344481
• Log P: 2.68781
• 摩尔折射率: 79.1278 cm^3
• 极化性: 29.024683 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

分子性质

理化性质

• 疏水性(logP): 1.084

产品相关信息

• 纯度: 95%