2-(2-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol

• ChemBase编号: 575201
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(n(cnc1c1ccccc1)Cc1cn(nc1)C)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1n(cnc1c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H22N4O2/c1-25-14-17(13-24-25)15-26-16-23-21(18-7-3-2-4-8-18)22(26)19-9-5-6-10-20(19)28-12-11-27/h2-10,13-14,16,27H,11-12,15H2,1H3
• InChIKey: VDVAKNNNXUTARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{3-[(1-methylpyrazol-4-yl)methyl]-5-phenylimidazol-4-yl}phenoxy)ethanol
• 别名: 2-(2-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8272693
• LogD (pH = 7.4): 2.9808564
• Log P: 2.983314
• 摩尔折射率: 119.9589 cm^3
• 极化性: 43.989456 Å^3
• 极化表面积: 65.1 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.68
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 7