3-{5-[2-(difluoromethoxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 403063
• 分子式: C17H13F2N5O
• 平均质量: 341.3148264
• 单一同位素质量: 341.1088165
• SMILES: c12c(nc([nH]2)c2c(OC(F)F)cccc2)n(nc1c1cnccc1)C
• Canonical SMILES: FC(Oc1ccccc1c1nc2c([nH]1)c(nn2C)c1cccnc1)F
• InChI: InChI=1S/C17H13F2N5O/c1-24-16-14(13(23-24)10-5-4-8-20-9-10)21-15(22-16)11-6-2-3-7-12(11)25-17(18)19/h2-9,17H,1H3,(H,21,22)
• InChIKey: BWGYCCVVJDIVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(difluoromethoxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[2-(difluoromethoxy)phenyl]-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• 别名: 5-[2-(difluoromethoxy)phenyl]-1-methyl-3-pyridin-3-yl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.459815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2804492
• LogD (pH = 7.4): 3.275621
• Log P: 3.3076375
• 摩尔折射率: 108.255 cm^3
• 极化性: 34.77621 Å^3
• 极化表面积: 68.62 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: 3.04
• LOG S: -4.28
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7