3-(2-{2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 368308
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(ccn2)CCc2nc(on2)C)c(n2nccc2)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nccn1CCc1noc(n1)C
• InChI: InChI=1S/C19H20N6O/c1-13-11-14(2)18(16(12-13)25-8-4-6-21-25)19-20-7-10-24(19)9-5-17-22-15(3)26-23-17/h4,6-8,10-12H,5,9H2,1-3H3
• InChIKey: SFQHCXYSEVXDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-{2-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)-5-methyl-1,2,4-oxadiazole
• 别名: 3-(2-{2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-5-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9750462
• LogD (pH = 7.4): 3.497657
• Log P: 3.5135636
• 摩尔折射率: 111.3347 cm^3
• 极化性: 38.000607 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5