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

• ChemBase编号: 317548
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c([nH]c(n1)c1c(cc(cc1)C)O)c(nn2Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)O)c1[nH]c2c(n1)n(nc2C)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-12-8-9-15(16(24)10-12)18-20-17-13(2)22-23(19(17)21-18)11-14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3,(H,20,21)
• InChIKey: DBIMKLROQITLRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.743256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.771519
• LogD (pH = 7.4): 3.7708626
• Log P: 3.7888465
• 摩尔折射率: 115.4018 cm^3
• 极化性: 36.561836 Å^3
• 极化表面积: 66.73 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: 3
• 质子供体: 2
• Log P: 4.08
• LOG S: -4.42
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3