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

• ChemBase编号: 330271
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ccc(cc2)CO)cn(nc1)CC
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1c1cnn(c1)CC)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-2-26-14-20(12-24-26)22-21(19-6-4-3-5-7-19)23-16-25(22)13-17-8-10-18(15-27)11-9-17/h3-12,14,16,27H,2,13,15H2,1H3
• InChIKey: RRVYHCROTMKWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.292391
• LogD (pH = 7.4): 3.4186099
• Log P: 3.4205453
• 摩尔折射率: 118.7679 cm^3
• 极化性: 43.357277 Å^3
• 极化表面积: 55.87 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: 1
• Log P: 3.14
• LOG S: -4.49
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6