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

• ChemBase编号: 490114
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)Cc1ncc(nc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H18N4O/c1-15-11-23-18(12-22-15)13-25-14-24-20(16-5-3-2-4-6-16)21(25)17-7-9-19(26)10-8-17/h2-12,14,26H,13H2,1H3
• InChIKey: GPEAAOZIQVWJIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.814567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.631636
• LogD (pH = 7.4): 2.871035
• Log P: 2.877159
• 摩尔折射率: 100.0364 cm^3
• 极化性: 41.05228 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.62
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4