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

• ChemBase编号: 546656
• 分子式: C25H23N5O
• 平均质量: 409.48302
• 单一同位素质量: 409.19026038
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2c(n(nc2)C)C)nc(oc1C)c1ccccc1
• Canonical SMILES: Cc1oc(nc1c1n(cnc1c1ccccc1)Cc1cnn(c1C)C)c1ccccc1
• InChI: InChI=1S/C25H23N5O/c1-17-21(14-27-29(17)3)15-30-16-26-23(19-10-6-4-7-11-19)24(30)22-18(2)31-25(28-22)20-12-8-5-9-13-20/h4-14,16H,15H2,1-3H3
• InChIKey: GUOFGDLEEZLECF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5386977
• LogD (pH = 7.4): 4.5821333
• Log P: 4.5827217
• 摩尔折射率: 142.9418 cm^3
• 极化性: 48.844383 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 5.41
• LOG S: -6.8
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5