1-(4-{4-phenyl-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-5-yl}phenyl)ethan-1-one

• ChemBase编号: 413457
• 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)C(Cn1nccc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)c1c(ncn1C(Cn1cccn1)C)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-17(15-26-14-6-13-25-26)27-16-24-22(20-7-4-3-5-8-20)23(27)21-11-9-19(10-12-21)18(2)28/h3-14,16-17H,15H2,1-2H3
• InChIKey: ILLLHSHDWXWSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-phenyl-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-5-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{5-phenyl-3-[1-(pyrazol-1-yl)propan-2-yl]imidazol-4-yl}phenyl)ethanone
• 别名: 1-(4-{1-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.047392
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6631818
• LogD (pH = 7.4): 3.878743
• Log P: 3.8825574
• 摩尔折射率: 121.5014 cm^3
• 极化性: 44.630035 Å^3
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.78
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6