2-ethoxy-6-{1-methyl-3-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol

• ChemBase编号: 717245
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(nc([nH]2)c2c(c(OCC)ccc2)O)n(nc1c1ccccc1)C
• Canonical SMILES: CCOc1cccc(c1O)c1[nH]c2c(n1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C19H18N4O2/c1-3-25-14-11-7-10-13(17(14)24)18-20-16-15(12-8-5-4-6-9-12)22-23(2)19(16)21-18/h4-11,24H,3H2,1-2H3,(H,20,21)
• InChIKey: ZGLPWHUYXZKIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{1-methyl-3-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• IUPAC传统名: 2-ethoxy-6-{1-methyl-3-phenyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• 别名: 2-ethoxy-6-(1-methyl-3-phenyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.37743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6383872
• LogD (pH = 7.4): 3.6125605
• Log P: 3.6517942
• 摩尔折射率: 117.1325 cm^3
• 极化性: 38.769653 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.05
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7