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

• ChemBase编号: 699407
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: c1(nnn(c1)CCc1nc(on1)CC)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CCc1onc(n1)CCn1nnc(c1)c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N7O2/c1-2-15-17-14(20-24-15)6-8-22-9-11(19-21-22)13-4-3-12(23-13)10-5-7-16-18-10/h3-5,7,9H,2,6,8H2,1H3,(H,16,18)
• InChIKey: QYAYMZQZCHHFJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.203469
• LogD (pH = 7.4): 2.2034788
• Log P: 2.2034798
• 摩尔折射率: 97.309 cm^3
• 极化性: 33.706882 Å^3
• 极化表面积: 111.45 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: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.86
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 6