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

• ChemBase编号: 330056
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OCC)CO)Cc1ccncc1
• Canonical SMILES: CCOc1ccc(cc1CO)c1n(cnc1c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C24H23N3O2/c1-2-29-22-9-8-20(14-21(22)16-28)24-23(19-6-4-3-5-7-19)26-17-27(24)15-18-10-12-25-13-11-18/h3-14,17,28H,2,15-16H2,1H3
• InChIKey: PBYUSYGQANQXNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1257331
• LogD (pH = 7.4): 3.607844
• Log P: 3.6173418
• 摩尔折射率: 114.1708 cm^3
• 极化性: 46.39568 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.58
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7