2,6-dimethoxy-4-[1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol

• ChemBase编号: 345678
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12nc([nH]c2cnn1C(c1ccccc1)C)c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)c1[nH]c2c(n1)n(nc2)C(c1ccccc1)C
• InChI: InChI=1S/C20H20N4O3/c1-12(13-7-5-4-6-8-13)24-20-15(11-21-24)22-19(23-20)14-9-16(26-2)18(25)17(10-14)27-3/h4-12,25H,1-3H3,(H,22,23)
• InChIKey: BAHWGHKVYQBPOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8329935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2198963
• LogD (pH = 7.4): 3.2299
• Log P: 3.2452874
• 摩尔折射率: 123.1143 cm^3
• 极化性: 39.888264 Å^3
• 极化表面积: 85.19 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: 5
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.05
• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 5