4-(4-fluorophenyl)-5-[1-(piperidin-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 233335
• 分子式: C15H19FN4S
• 平均质量: 306.4015632
• 单一同位素质量: 306.13144585
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)F)C(N1CCCCC1)C
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1C(N1CCCCC1)C
• InChI: InChI=1S/C15H19FN4S/c1-11(19-9-3-2-4-10-19)14-17-18-15(21)20(14)13-7-5-12(16)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,18,21)
• InChIKey: KNOGJOJWLPDNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-5-[1-(piperidin-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(4-fluorophenyl)-5-[1-(piperidin-1-yl)ethyl]-1,2,4-triazole-3-thiol
• 别名: 4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06335060
• PubChem SID: 164289245
• PubChem CID: 4995910

理论计算性质

• Acid pKa: 7.7269034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0722775
• LogD (pH = 7.4): 2.1865454
• Log P: 2.1528609
• 摩尔折射率: 96.4277 cm^3
• 极化性: 32.937897 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

• 熔点: 115 - 117°C
• 疏水性(logP): 3.112

产品相关信息

• 纯度: 95%