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

• ChemBase编号: 508974
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)C)cc1)Cc1c([nH]nc1C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H22N4O/c1-15-21(16(2)26-25-15)13-27-14-24-22(19-7-5-4-6-8-19)23(27)20-11-9-18(10-12-20)17(3)28/h4-12,14H,13H2,1-3H3,(H,25,26)
• InChIKey: MXLXYNXARHPZLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.756287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3741803
• LogD (pH = 7.4): 3.592148
• Log P: 3.5959902
• 摩尔折射率: 112.1314 cm^3
• 极化性: 44.546303 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.8
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5