3-{[5-(2-methoxynaphthalen-1-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine

• ChemBase编号: 343718
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1nc3c([nH]1)cnn3Cc1cccnc1)cccc2
• InChI: InChI=1S/C21H17N5O/c1-27-18-9-8-15-6-2-3-7-16(15)19(18)20-24-17-12-23-26(21(17)25-20)13-14-5-4-10-22-11-14/h2-12H,13H2,1H3,(H,24,25)
• InChIKey: HPDIVHWDYDUQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.869118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9117277
• LogD (pH = 7.4): 3.0467682
• Log P: 3.0617533
• 摩尔折射率: 124.5447 cm^3
• 极化性: 41.594345 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: 3.41
• LOG S: -4.52
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5