4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 234343
• 分子式: C13H15FN4S
• 平均质量: 278.3484032
• 单一同位素质量: 278.10014572
• SMILES: n1(c(nnc1S)CN1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1CN1CCCC1
• InChI: InChI=1S/C13H15FN4S/c14-10-3-5-11(6-4-10)18-12(15-16-13(18)19)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2,(H,16,19)
• InChIKey: UAPLPNZCZVOQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06357405
• PubChem SID: 164290253
• PubChem CID: 4992861

理论计算性质

• Acid pKa: 7.609955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2559516
• LogD (pH = 7.4): 1.2366036
• Log P: 1.2471755
• 摩尔折射率: 87.3328 cm^3
• 极化性: 29.25958 Å^3
• 极化表面积: 33.95 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): 2.244

产品相关信息

• 纯度: 95%