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

• ChemBase编号: 832508
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-15-11-19(24-23-15)21-20(18-5-3-2-4-6-18)22-14-25(21)12-16-7-9-17(13-26)10-8-16/h2-11,14,26H,12-13H2,1H3,(H,23,24)
• InChIKey: VJTJEXWXQJDRIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.33
• 极化表面积: 66.73 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.742493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8701584
• LogD (pH = 7.4): 2.9896219
• Log P: 2.9914327
• 摩尔折射率: 103.2723 cm^3
• 极化性: 41.502186 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5