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

• ChemBase编号: 851835
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(c(n(c1)CCOc1nonc1C)CCn1nccc1)c1ccccc1
• Canonical SMILES: Cc1nonc1OCCn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-15-19(23-27-22-15)26-13-12-24-14-20-18(16-6-3-2-4-7-16)17(24)8-11-25-10-5-9-21-25/h2-7,9-10,14H,8,11-13H2,1H3
• InChIKey: KHFNYQKIJLJCLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6663066
• LogD (pH = 7.4): 2.185539
• Log P: 2.2025442
• 摩尔折射率: 112.7604 cm^3
• 极化性: 38.77048 Å^3
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.34
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 8