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

• ChemBase编号: 683576
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c12c(nc([nH]2)c2c(ccc(c2)C)O)n(nc1c1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)c1[nH]c2c(n1)n(nc2c1ccccc1)C)O
• InChI: InChI=1S/C18H16N4O/c1-11-8-9-14(23)13(10-11)17-19-16-15(12-6-4-3-5-7-12)21-22(2)18(16)20-17/h3-10,23H,1-2H3,(H,19,20)
• InChIKey: NRMSZBZDNLBHGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.473131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9515262
• LogD (pH = 7.4): 3.9345794
• Log P: 3.966079
• 摩尔折射率: 110.9619 cm^3
• 极化性: 36.204193 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.14
• LOG S: -4.37
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 2