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

• ChemBase编号: 633167
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c12c([nH]c(n1)c1c3c(ccc1OC)cccc3)c(nn2C)C
• Canonical SMILES: COc1ccc2c(c1c1[nH]c3c(n1)n(nc3C)C)cccc2
• InChI: InChI=1S/C17H16N4O/c1-10-15-17(21(2)20-10)19-16(18-15)14-12-7-5-4-6-11(12)8-9-13(14)22-3/h4-9H,1-3H3,(H,18,19)
• InChIKey: YLTXALLMYYRPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.767413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6717014
• LogD (pH = 7.4): 2.6701672
• Log P: 2.686323
• 摩尔折射率: 106.6805 cm^3
• 极化性: 34.659317 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: 3.41
• LOG S: -5.36
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5