4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 858506
• 分子式: C13H12N8OS
• 平均质量: 328.35238
• 单一同位素质量: 328.08547804
• SMILES: c1(nnn(c1)CCSc1ncn[nH]1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)c1nnn(c1)CCSc1ncn[nH]1
• InChI: InChI=1S/C13H12N8OS/c1-2-12(22-11(1)9-3-4-15-17-9)10-7-21(20-18-10)5-6-23-13-14-8-16-19-13/h1-4,7-8H,5-6H2,(H,15,17)(H,14,16,19)
• InChIKey: JPIPUIZQLZEFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2,3-triazole
• 别名: 4-[5-(1H-pyrazol-3-yl)-2-furyl]-1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 7.4053893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8377218
• LogD (pH = 7.4): 1.5549978
• Log P: 1.8429801
• 摩尔折射率: 98.1885 cm^3
• 极化性: 34.063934 Å^3
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.89
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6