1,5-dimethyl-4-[1-(2-methylprop-2-en-1-yl)-4-phenyl-1H-imidazol-5-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 833351
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=C)C)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: CC(=C)Cn1cnc(c1c1c(=O)n(n(c1C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-17(2)15-27-16-25-22(19-11-7-5-8-12-19)23(27)21-18(3)26(4)28(24(21)29)20-13-9-6-10-14-20/h5-14,16H,1,15H2,2-4H3
• InChIKey: GJTBKCKRFVADAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-[1-(2-methylprop-2-en-1-yl)-4-phenyl-1H-imidazol-5-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-[3-(2-methylprop-2-en-1-yl)-5-phenylimidazol-4-yl]-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-[1-(2-methylprop-2-en-1-yl)-4-phenyl-1H-imidazol-5-yl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9192896
• LogD (pH = 7.4): 3.9199452
• Log P: 3.9199536
• 摩尔折射率: 116.8068 cm^3
• 极化性: 45.508602 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.47
• 极化表面积: 44.75 Å^2
• 可自由旋转的化学键: 5