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

• ChemBase编号: 785117
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)Cn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c1-27-20-13-16(7-8-19(20)26)14-25-15-24-21(17-5-3-2-4-6-17)22(25)18-9-11-23-12-10-18/h2-13,15,26H,14H2,1H3
• InChIKey: VWGVJYPAJGUSSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.240747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.45024
• LogD (pH = 7.4): 3.7190907
• Log P: 3.724318
• 摩尔折射率: 104.5872 cm^3
• 极化性: 42.698925 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.47
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5