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

• ChemBase编号: 337473
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c12c([nH]c(n1)c1cc(c(cc1)O)OC)c(nn2c1ccccc1)C
• Canonical SMILES: COc1cc(ccc1O)c1[nH]c2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C18H16N4O2/c1-11-16-18(22(21-11)13-6-4-3-5-7-13)20-17(19-16)12-8-9-14(23)15(10-12)24-2/h3-10,23H,1-2H3,(H,19,20)
• InChIKey: GEVABIZLAKWEJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.981923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0324802
• LogD (pH = 7.4): 3.0408027
• Log P: 3.0512393
• 摩尔折射率: 101.6695 cm^3
• 极化性: 36.218483 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.07
• LOG S: -5.01
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 3