3-[5-(5-fluoro-2-methoxyphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase编号: 637960
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: c12c(nc([nH]2)c2c(ccc(c2)F)OC)n(nc1c1cnccc1)C
• Canonical SMILES: COc1ccc(cc1c1[nH]c2c(n1)n(nc2c1cccnc1)C)F
• InChI: InChI=1S/C17H14FN5O/c1-23-17-15(14(22-23)10-4-3-7-19-9-10)20-16(21-17)12-8-11(18)5-6-13(12)24-2/h3-9H,1-2H3,(H,20,21)
• InChIKey: BPCOYRLEGZQWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.402106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4974391
• LogD (pH = 7.4): 2.4873111
• Log P: 2.523581
• 摩尔折射率: 108.4625 cm^3
• 极化性: 35.043217 Å^3
• 极化表面积: 68.62 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: 2.81
• LOG S: -3.96
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6