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

• ChemBase编号: 242148
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c1(n(c(nn1)S)c1ccccc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1nnc(n1c1ccccc1)S)N1CCCCC1
• InChI: InChI=1S/C15H20N4S/c1-12(18-10-6-3-7-11-18)14-16-17-15(20)19(14)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,17,20)
• InChIKey: VPWOVZXCTOWNDQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06368767
• PubChem SID: 164298058
• PubChem CID: 4961636

理论计算性质

• Acid pKa: 8.111435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79078114
• LogD (pH = 7.4): 2.108155
• Log P: 2.046616
• 摩尔折射率: 96.2113 cm^3
• 极化性: 33.303482 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): 2.966

产品相关信息

• 纯度: 95%