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

• ChemBase编号: 344463
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(on2)c2occc2)c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)c1n(cnc1c1ccccc1)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C21H18N6O2/c1-14-16(11-23-26(14)2)20-19(15-7-4-3-5-8-15)22-13-27(20)12-18-24-21(29-25-18)17-9-6-10-28-17/h3-11,13H,12H2,1-2H3
• InChIKey: NEKXUDJHXOLHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(furan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-5-(furan-2-yl)-1,2,4-oxadiazole
• 别名: 3-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(2-furyl)-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): 3.0917196
• LogD (pH = 7.4): 3.2205403
• Log P: 3.2224975
• 摩尔折射率: 129.9724 cm^3
• 极化性: 43.00284 Å^3
• 极化表面积: 87.7 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.11
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5