4-cyclopropyl-5-(4-methylpiperidin-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 252842
• 分子式: C11H18N4S
• 平均质量: 238.35242
• 单一同位素质量: 238.1252176
• SMILES: n1(c(nnc1S)N1CCC(CC1)C)C1CC1
• Canonical SMILES: CC1CCN(CC1)c1nnc(n1C1CC1)S
• InChI: InChI=1S/C11H18N4S/c1-8-4-6-14(7-5-8)10-12-13-11(16)15(10)9-2-3-9/h8-9H,2-7H2,1H3,(H,13,16)
• InChIKey: GJRSBHMBPMQTFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazole-3-thiol
• 别名: 4-cyclopropyl-5-(4-methylpiperidin-1-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD08691177
• PubChem SID: 164308752
• PubChem CID: 16227457

理论计算性质

• Acid pKa: 8.115319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2893522
• LogD (pH = 7.4): 2.2173226
• Log P: 2.290701
• 摩尔折射率: 69.4125 cm^3
• 极化性: 25.507719 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.494

产品相关信息

• 纯度: 95%