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

• ChemBase编号: 477340
• 分子式: C21H17N7O
• 平均质量: 383.40598
• 单一同位素质量: 383.1494582
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(n2ncnc2)cc1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1ccc(cc1)n1cncn1)c1ccccc1
• InChI: InChI=1S/C21H17N7O/c1-15-25-26-19(29-15)11-27-14-23-20(16-5-3-2-4-6-16)21(27)17-7-9-18(10-8-17)28-13-22-12-24-28/h2-10,12-14H,11H2,1H3
• InChIKey: JJNOOQPAHSQSPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7298094
• LogD (pH = 7.4): 1.9756169
• Log P: 1.980197
• 摩尔折射率: 110.5291 cm^3
• 极化性: 43.471577 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: 1.48
• LOG S: -3.26
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5