4-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 448748
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(nc(c[nH]1)c1cc(c(cc1)OCC)OCC)c1c(c(ncc1CO)C)O
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1c(CO)cnc(c1O)C
• InChI: InChI=1S/C20H23N3O4/c1-4-26-16-7-6-13(8-17(16)27-5-2)15-10-22-20(23-15)18-14(11-24)9-21-12(3)19(18)25/h6-10,24-25H,4-5,11H2,1-3H3,(H,22,23)
• InChIKey: RVCKNKCQQFRZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.262923
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.865398
• LogD (pH = 7.4): 2.0933676
• Log P: 2.1536777
• 摩尔折射率: 112.5336 cm^3
• 极化性: 41.00874 Å^3
• 极化表面积: 100.49 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: 6
• 质子供体: 3
• Log P: 4.06
• LOG S: -5.36
• 极化表面积: 100.49 Å^2
• 可自由旋转的化学键: 7