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

• ChemBase编号: 732444
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: c12nc(c3cn(nc3)c3ccccc3)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)c1nc2c([nH]1)cnn2Cc1cccnc1
• InChI: InChI=1S/C19H15N7/c1-2-6-16(7-3-1)25-13-15(10-21-25)18-23-17-11-22-26(19(17)24-18)12-14-5-4-8-20-9-14/h1-11,13H,12H2,(H,23,24)
• InChIKey: WIPNXILZYMVFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1-phenyl-1H-pyrazol-4-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[5-(1-phenylpyrazol-4-yl)-4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• 别名: 5-(1-phenyl-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): 2.1667664
• LogD (pH = 7.4): 2.2980955
• Log P: 2.3157663
• 摩尔折射率: 119.993 cm^3
• 极化性: 38.6157 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: 3.02
• LOG S: -2.96
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4