4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 334469
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)CC(n1nc(cc1C)C)C
• Canonical SMILES: Oc1ccc(cc1)c1n(cnc1c1ccccc1)CC(n1nc(cc1C)C)C
• InChI: InChI=1S/C23H24N4O/c1-16-13-17(2)27(25-16)18(3)14-26-15-24-22(19-7-5-4-6-8-19)23(26)20-9-11-21(28)12-10-20/h4-13,15,18,28H,14H2,1-3H3
• InChIKey: XLXNDEBASIQJCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.818503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.090665
• LogD (pH = 7.4): 4.3457847
• Log P: 4.3522763
• 摩尔折射率: 122.8207 cm^3
• 极化性: 45.016903 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: 3.94
• LOG S: -4.7
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5