5-methyl-3-[(4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,2,3-triazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 653284
• 分子式: C13H12N8O2S
• 平均质量: 344.35178
• 单一同位素质量: 344.08039266
• SMILES: c1(nnn(c1)Cc1nc(on1)C)c1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: Cc1onc(n1)Cn1nnc(c1)c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C13H12N8O2S/c1-8-15-11(18-23-8)6-21-5-9(16-19-21)10-3-4-12(22-10)24-13-17-14-7-20(13)2/h3-5,7H,6H2,1-2H3
• InChIKey: XWHOZRJIWVUIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,2,3-triazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-[(4-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1,2,3-triazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 5-methyl-3-[(4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1H-1,2,3-triazol-1-yl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0845367
• LogD (pH = 7.4): 1.0846035
• Log P: 1.0846045
• 摩尔折射率: 99.132 cm^3
• 极化性: 32.793068 Å^3
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.25
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 5