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

• ChemBase编号: 252811
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1(c(nnc1S)N1CCC(CC1)C)Cc1occc1
• Canonical SMILES: CC1CCN(CC1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C13H18N4OS/c1-10-4-6-16(7-5-10)12-14-15-13(19)17(12)9-11-3-2-8-18-11/h2-3,8,10H,4-7,9H2,1H3,(H,15,19)
• InChIKey: GWSRIUVCUBNOLV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691157
• PubChem SID: 164308721
• PubChem CID: 16227441

理论计算性质

• Acid pKa: 7.7494316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6071923
• LogD (pH = 7.4): 2.4565241
• Log P: 2.6098561
• 摩尔折射率: 79.2048 cm^3
• 极化性: 29.024685 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%