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

• ChemBase编号: 610290
• 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)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1cnc(c1c1ccc(cc1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-3-27-15-18(13-25-27)14-26-16-24-22(20-7-5-4-6-8-20)23(26)21-11-9-19(10-12-21)17(2)28/h4-13,15-16H,3,14H2,1-2H3
• InChIKey: JMYQOOBEJGDSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.047367
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5264814
• LogD (pH = 7.4): 3.741735
• Log P: 3.7455428
• 摩尔折射率: 122.3548 cm^3
• 极化性: 44.628426 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: 3.5
• LOG S: -4.89
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6