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

• ChemBase编号: 86877
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(c(cc(n1)C(C)(C)C)c1nnc(o1)S)Cc1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1c1nnc(o1)S)C(C)(C)C
• InChI: InChI=1S/C17H20N4OS/c1-11-6-5-7-12(8-11)10-21-13(15-18-19-16(23)22-15)9-14(20-21)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,23)
• InChIKey: UEICSZSCEGYIDR-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}-1,3,4-oxadiazole-2-thiol
• IUPAC传统名: 5-{5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1,3,4-oxadiazole-2-thiol
• 别名: 5-[3-(tert-butyl)-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,3,4-oxadiazole-2-thiol

登记号

• CAS号: 306937-16-6
• MDL号: MFCD01765438
• PubChem SID: 162073993
• PubChem CID: 2747269

理论计算性质

• Acid pKa: 7.329153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2673993
• LogD (pH = 7.4): 3.9544272
• Log P: 4.2735753
• 摩尔折射率: 116.2969 cm^3
• 极化性: 36.016655 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true