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

• ChemBase编号: 793248
• 分子式: C16H12FN5
• 平均质量: 293.2983832
• 单一同位素质量: 293.10767363
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1cnccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)c1cccnc1
• InChI: InChI=1S/C16H12FN5/c17-13-5-1-3-11(7-13)10-22-16-14(9-19-22)20-15(21-16)12-4-2-6-18-8-12/h1-9H,10H2,(H,20,21)
• InChIKey: BYDRGGSHRHAKCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.046074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.341488
• LogD (pH = 7.4): 2.3637447
• Log P: 2.3726497
• 摩尔折射率: 101.8477 cm^3
• 极化性: 31.161177 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3