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

• ChemBase编号: 515803
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12nc([nH]c1cnn2CCC)c1c2c(ccc1OC)cccc2
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C18H18N4O/c1-3-10-22-18-14(11-19-22)20-17(21-18)16-13-7-5-4-6-12(13)8-9-15(16)23-2/h4-9,11H,3,10H2,1-2H3,(H,20,21)
• InChIKey: ZNLHCWUGKDOTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.879709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4211411
• LogD (pH = 7.4): 3.421719
• Log P: 3.434283
• 摩尔折射率: 111.3616 cm^3
• 极化性: 36.589592 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.13
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4