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

• ChemBase编号: 832261
• 分子式: C19H14FN7
• 平均质量: 359.3597632
• 单一同位素质量: 359.1294717
• SMILES: c12c(nc([nH]2)c2cn(nc2)c2ccc(cc2)F)n(nc1c1cnccc1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C19H14FN7/c1-26-19-17(16(25-26)12-3-2-8-21-9-12)23-18(24-19)13-10-22-27(11-13)15-6-4-14(20)5-7-15/h2-11H,1H3,(H,23,24)
• InChIKey: PUJMCUJWPYMNEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.287163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7425702
• LogD (pH = 7.4): 2.7206554
• Log P: 2.7670708
• 摩尔折射率: 120.361 cm^3
• 极化性: 39.613567 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.89
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5