3-{5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propan-1-ol

• ChemBase编号: 470459
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1c(C)cc(cc1n1cccn1)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-17-14-18(2)21(20(15-17)27-12-6-10-25-27)23-22(19-8-4-3-5-9-19)24-16-26(23)11-7-13-28/h3-6,8-10,12,14-16,28H,7,11,13H2,1-2H3
• InChIKey: AZJNNPAOYFHVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propan-1-ol
• IUPAC传统名: 3-{5-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-4-phenylimidazol-1-yl}propan-1-ol
• 别名: 3-{5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.958868
• LogD (pH = 7.4): 4.157847
• Log P: 4.161273
• 摩尔折射率: 113.2892 cm^3
• 极化性: 45.837063 Å^3
• 极化表面积: 55.87 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: 3.96
• LOG S: -5.29
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6