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

• ChemBase编号: 794832
• 分子式: C22H19N3O
• 平均质量: 341.40576
• 单一同位素质量: 341.15281224
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H19N3O/c26-15-18-8-6-17(7-9-18)14-25-16-24-21(19-4-2-1-3-5-19)22(25)20-10-12-23-13-11-20/h1-13,16,26H,14-15H2
• InChIKey: FQAMPHGAZNCMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.03499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1441307
• LogD (pH = 7.4): 3.4136002
• Log P: 3.418205
• 摩尔折射率: 102.959 cm^3
• 极化性: 42.09153 Å^3
• 极化表面积: 50.94 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: 2.9
• LOG S: -4.17
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5