3-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 530777
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1[nH]nc(c1)C)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1c(ncn1C(Cc1[nH]nc(c1)C)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-15-11-19(25-24-15)12-16(2)26-14-23-21(17-7-4-3-5-8-17)22(26)18-9-6-10-20(27)13-18/h3-11,13-14,16,27H,12H2,1-2H3,(H,24,25)
• InChIKey: QZXJTYHWAKGQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC传统名: 3-{3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5-phenylimidazol-4-yl}phenol
• 别名: 3-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.67721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.704523
• LogD (pH = 7.4): 3.9255056
• Log P: 3.931752
• 摩尔折射率: 107.7215 cm^3
• 极化性: 43.257233 Å^3
• 极化表面积: 66.73 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: 2
• Log P: 3.66
• LOG S: -4.36
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5