4-(2-{2-[5-(4-methoxyphenyl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-4H-1,2,4-triazole

• ChemBase编号: 542513
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2oc(cc2)c2ccc(cc2)OC)n(ccn1)CCn1cnnc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)c1nccn1CCn1cnnc1
• InChI: InChI=1S/C18H17N5O2/c1-24-15-4-2-14(3-5-15)16-6-7-17(25-16)18-19-8-9-23(18)11-10-22-12-20-21-13-22/h2-9,12-13H,10-11H2,1H3
• InChIKey: YTJMBRWHKIZKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2-[5-(4-methoxyphenyl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-{2-[5-(4-methoxyphenyl)furan-2-yl]imidazol-1-yl}ethyl)-1,2,4-triazole
• 别名: 4-(2-{2-[5-(4-methoxyphenyl)-2-furyl]-1H-imidazol-1-yl}ethyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4280379
• LogD (pH = 7.4): 1.5181926
• Log P: 1.5194992
• 摩尔折射率: 105.0356 cm^3
• 极化性: 36.801617 Å^3
• 极化表面积: 70.9 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.7
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6