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

• ChemBase编号: 782431
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c12nc([nH]c1cnn2CC)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1[nH]c3c(n1)n(nc3)CC)cccc2
• InChI: InChI=1S/C17H16N4O/c1-3-21-17-13(10-18-21)19-16(20-17)15-12-7-5-4-6-11(12)8-9-14(15)22-2/h4-10H,3H2,1-2H3,(H,19,20)
• InChIKey: DYMLSEGCWLNORF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.880222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8985715
• LogD (pH = 7.4): 2.8992105
• Log P: 2.9117606
• 摩尔折射率: 106.8376 cm^3
• 极化性: 34.742783 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 3.67
• LOG S: -5.58
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5