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

• ChemBase编号: 355595
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c12nc(c3cn(nc3)c3ccc(cc3)C)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C20H17N7/c1-14-4-6-17(7-5-14)26-13-16(10-22-26)19-24-18-11-23-27(20(18)25-19)12-15-3-2-8-21-9-15/h2-11,13H,12H2,1H3,(H,24,25)
• InChIKey: JUQIFFZSYZXFEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.783677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.680188
• LogD (pH = 7.4): 2.8115168
• Log P: 2.8291876
• 摩尔折射率: 125.0342 cm^3
• 极化性: 40.379913 Å^3
• 极化表面积: 77.21 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: 3.52
• LOG S: -3.49
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5