5-{3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 73603
• 分子式: C23H31N5S
• 平均质量: 409.59074
• 单一同位素质量: 409.23001702
• SMILES: n1c(n(C2CCCCC2)c(n1)c1cc(nn1Cc1cccc(c1)C)C(C)(C)C)S
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1c1nnc(n1C1CCCCC1)S)C(C)(C)C
• InChI: InChI=1S/C23H31N5S/c1-16-9-8-10-17(13-16)15-27-19(14-20(26-27)23(2,3)4)21-24-25-22(29)28(21)18-11-6-5-7-12-18/h8-10,13-14,18H,5-7,11-12,15H2,1-4H3,(H,25,29)
• InChIKey: RUYPFKGTGDETPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-{5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-4-cyclohexyl-1,2,4-triazole-3-thiol
• 别名: 5-[3-tert-Butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD01571381
• PubChem SID: 162038522
• PubChem CID: 2735678

理论计算性质

• Acid pKa: 8.049154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.2348666
• LogD (pH = 7.4): 6.1519036
• Log P: 6.2361603
• 摩尔折射率: 144.4532 cm^3
• 极化性: 47.06777 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 181-183°C

安全信息

• 保存注意事项: Irritant