5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[(4-methylphenyl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 28261
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)Cc1ccc(cc1)C
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1Cc1ccc(cc1)C)S
• InChI: InChI=1S/C17H24N4O2S2/c1-3-25(22,23)20-10-4-5-15(12-20)16-18-19-17(24)21(16)11-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,19,24)
• InChIKey: REGKRSWCOFFKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[(4-methylphenyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[(4-methylphenyl)methyl]-1,2,4-triazole-3-thiol
• 别名: 5-[1-(Ethylsulfonyl)piperidin-3-yl]-4-(4-methylbenzyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD08569905
• PubChem SID: 160991568
• PubChem CID: 17126939

理论计算性质

• Acid pKa: 7.7966423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1277218
• LogD (pH = 7.4): 1.9898618
• Log P: 2.1298802
• 摩尔折射率: 104.0202 cm^3
• 极化性: 39.939186 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false