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

• ChemBase编号: 625231
• 分子式: C21H19N7O
• 平均质量: 385.42186
• 单一同位素质量: 385.16510826
• SMILES: c1(c2c(ncn2CCc2n(cnn2)CC)c2ccccc2)c2c(non2)ccc1
• Canonical SMILES: CCn1cnnc1CCn1cnc(c1c1cccc2c1non2)c1ccccc1
• InChI: InChI=1S/C21H19N7O/c1-2-27-14-23-24-18(27)11-12-28-13-22-19(15-7-4-3-5-8-15)21(28)16-9-6-10-17-20(16)26-29-25-17/h3-10,13-14H,2,11-12H2,1H3
• InChIKey: ACJUOMWFVJWYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.424953
• LogD (pH = 7.4): 2.5628428
• Log P: 2.5649915
• 摩尔折射率: 111.2195 cm^3
• 极化性: 44.378536 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: 2.22
• LOG S: -3.91
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 6