4-(oxolan-2-ylmethyl)-5-(piperidin-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 252807
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: n1(c(nnc1S)N1CCCCC1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)N1CCCCC1
• InChI: InChI=1S/C12H20N4OS/c18-12-14-13-11(15-6-2-1-3-7-15)16(12)9-10-5-4-8-17-10/h10H,1-9H2,(H,14,18)
• InChIKey: IETOCPAEZACYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolan-2-ylmethyl)-5-(piperidin-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(oxolan-2-ylmethyl)-5-(piperidin-1-yl)-1,2,4-triazole-3-thiol
• 别名: 5-piperidin-1-yl-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD08691153
• PubChem SID: 164308717
• PubChem CID: 16227437

理论计算性质

• Acid pKa: 8.072445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9552475
• LogD (pH = 7.4): 1.8764334
• Log P: 1.9567064
• 摩尔折射率: 75.9074 cm^3
• 极化性: 28.058296 Å^3
• 极化表面积: 43.18 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): -0.407

产品相关信息

• 纯度: 95%