5-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-yl}-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 82751
• 分子式: C11H9Cl2N5OS
• 平均质量: 330.19306
• 单一同位素质量: 328.99048629
• SMILES: n1(c(nnc1S)c1ccc(o1)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Clc1ncn(c1Cl)Cc1ccc(o1)c1nnc(n1C)S
• InChI: InChI=1S/C11H9Cl2N5OS/c1-17-10(15-16-11(17)20)7-3-2-6(19-7)4-18-5-14-8(12)9(18)13/h2-3,5H,4H2,1H3,(H,16,20)
• InChIKey: IYSGWXXGNJGBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-yl}-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-{5-[(4,5-dichloroimidazol-1-yl)methyl]furan-2-yl}-4-methyl-1,2,4-triazole-3-thiol
• 别名: 5-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2-furyl}-4-methyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD00277445
• PubChem SID: 162069870
• PubChem CID: 2779043

理论计算性质

• Acid pKa: 7.053068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8604362
• LogD (pH = 7.4): 1.3998834
• Log P: 1.8734318
• 摩尔折射率: 92.1149 cm^3
• 极化性: 30.420286 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true