5-(2-methoxynaphthalen-1-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 566041
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c12nc([nH]c1cnn2C)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1[nH]c3c(n1)n(nc3)C)cccc2
• InChI: InChI=1S/C16H14N4O/c1-20-16-12(9-17-20)18-15(19-16)14-11-6-4-3-5-10(11)7-8-13(14)21-2/h3-9H,1-2H3,(H,18,19)
• InChIKey: ZAFRDLNRQCBDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxynaphthalen-1-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2-methoxynaphthalen-1-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-methoxy-1-naphthyl)-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.887537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5411706
• LogD (pH = 7.4): 2.542598
• Log P: 2.5549526
• 摩尔折射率: 102.089 cm^3
• 极化性: 32.896027 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 3.14
• LOG S: -5.02
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4