3-{[5-(4-methoxynaphthalen-1-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine

• ChemBase编号: 713084
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C21H17N5O/c1-27-19-9-8-17(15-6-2-3-7-16(15)19)20-24-18-12-23-26(21(18)25-20)13-14-5-4-10-22-11-14/h2-12H,13H2,1H3,(H,24,25)
• InChIKey: OAKDGUAZFRVSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(4-methoxynaphthalen-1-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[5-(4-methoxynaphthalen-1-yl)-4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• 别名: 5-(4-methoxy-1-naphthyl)-1-(pyridin-3-ylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.267941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8982043
• LogD (pH = 7.4): 3.054159
• Log P: 3.0617533
• 摩尔折射率: 124.5447 cm^3
• 极化性: 41.59087 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.99
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5