2-[5-(6-ethoxypyridin-3-yl)-4-phenyl-1H-imidazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol

• ChemBase编号: 654468
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(cc1)OCC)C(CO)(CO)CO
• Canonical SMILES: CCOc1ccc(cn1)c1c(ncn1C(CO)(CO)CO)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-2-27-17-9-8-16(10-21-17)19-18(15-6-4-3-5-7-15)22-14-23(19)20(11-24,12-25)13-26/h3-10,14,24-26H,2,11-13H2,1H3
• InChIKey: WJBUTJYPEMSSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-ethoxypyridin-3-yl)-4-phenyl-1H-imidazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol
• IUPAC传统名: 2-[5-(6-ethoxypyridin-3-yl)-4-phenylimidazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol
• 别名: 2-[5-(6-ethoxypyridin-3-yl)-4-phenyl-1H-imidazol-1-yl]-2-(hydroxymethyl)propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.077204
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0013617
• LogD (pH = 7.4): 1.1652402
• Log P: 1.1679056
• 摩尔折射率: 101.4925 cm^3
• 极化性: 41.646587 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.42
• LOG S: -5.67
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8