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

• ChemBase编号: 571690
• 分子式: C12H15N7O
• 平均质量: 273.2938
• 单一同位素质量: 273.13380814
• SMILES: c1(nnn(c1)CCc1nc(on1)CC)c1n(ccn1)C
• Canonical SMILES: CCc1onc(n1)CCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C12H15N7O/c1-3-11-14-10(16-20-11)4-6-19-8-9(15-17-19)12-13-5-7-18(12)2/h5,7-8H,3-4,6H2,1-2H3
• InChIKey: NHGPTTLAHBIWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.324743
• LogD (pH = 7.4): 1.3941255
• Log P: 1.3950979
• 摩尔折射率: 94.4059 cm^3
• 极化性: 27.012226 Å^3
• 极化表面积: 87.45 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: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -1.9
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5