4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 234440
• 分子式: C15H18F2N4OS
• 平均质量: 340.3914264
• 单一同位素质量: 340.11693866
• SMILES: n1(c(nnc1S)CN1CCCCC1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(S)nnc1CN1CCCCC1)F
• InChI: InChI=1S/C15H18F2N4OS/c16-14(17)22-12-6-4-11(5-7-12)21-13(18-19-15(21)23)10-20-8-2-1-3-9-20/h4-7,14H,1-3,8-10H2,(H,19,23)
• InChIKey: HAAHJJOVKVCGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06357856
• PubChem SID: 164290350
• PubChem CID: 2512571

理论计算性质

• Acid pKa: 7.538198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.193126
• LogD (pH = 7.4): 2.0806694
• Log P: 2.1190748
• 摩尔折射率: 98.1895 cm^3
• 极化性: 33.40882 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.081

产品相关信息

• 纯度: 95%