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

• ChemBase编号: 687554
• 分子式: C16H11F2N5
• 平均质量: 311.2888464
• 单一同位素质量: 311.09825182
• SMILES: c12c(nc([nH]2)c2cc(cc(c2)F)F)n(nc1c1cnccc1)C
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc2c([nH]1)c(nn2C)c1cccnc1
• InChI: InChI=1S/C16H11F2N5/c1-23-16-14(13(22-23)9-3-2-4-19-8-9)20-15(21-16)10-5-11(17)7-12(18)6-10/h2-8H,1H3,(H,20,21)
• InChIKey: ONJKYJSMZJKMJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.66357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7902403
• LogD (pH = 7.4): 2.8033643
• Log P: 2.8239543
• 摩尔折射率: 102.2157 cm^3
• 极化性: 32.17642 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2