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

• ChemBase编号: 86878
• 分子式: C17H19Cl2N5S
• 平均质量: 396.33726
• 单一同位素质量: 395.07382199
• SMILES: n1(c(nnc1S)c1cc(nn1Cc1c(cc(cc1)Cl)Cl)C(C)(C)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1nc(cc1c1nnc(n1C)S)C(C)(C)C
• InChI: InChI=1S/C17H19Cl2N5S/c1-17(2,3)14-8-13(15-20-21-16(25)23(15)4)24(22-14)9-10-5-6-11(18)7-12(10)19/h5-8H,9H2,1-4H3,(H,21,25)
• InChIKey: JNKOCLTVNMSVPS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 306937-18-8
• MDL号: MFCD01765440
• PubChem SID: 162073994
• PubChem CID: 2747271

理论计算性质

• Acid pKa: 7.5602965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1278176
• LogD (pH = 7.4): 4.9144297
• Log P: 5.131558
• 摩尔折射率: 128.0074 cm^3
• 极化性: 40.564976 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false