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

• ChemBase编号: 489019
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c(nc1)c1ccccc1)c1ccc(cc1)O
• Canonical SMILES: CCn1nc(c(c1C)Cn1cnc(c1c1ccc(cc1)O)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O/c1-4-27-17(3)21(16(2)25-27)14-26-15-24-22(18-8-6-5-7-9-18)23(26)19-10-12-20(28)13-11-19/h5-13,15,28H,4,14H2,1-3H3
• InChIKey: MORLJNGVEUHBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.815807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9635782
• LogD (pH = 7.4): 4.2090096
• Log P: 4.2152615
• 摩尔折射率: 123.6741 cm^3
• 极化性: 45.015476 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: -4.72
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5