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

• ChemBase编号: 541817
• 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(cc(cc2)F)OC)n(nc1c1cnccc1)C
• Canonical SMILES: COc1cc(F)ccc1c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C17H14FN5O/c1-23-17-15(14(22-23)10-4-3-7-19-9-10)20-16(21-17)12-6-5-11(18)8-13(12)24-2/h3-9H,1-2H3,(H,20,21)
• InChIKey: ZZRJJLFZQWJLMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.4951837
• LogD (pH = 7.4): 2.4962697
• Log P: 2.523581
• 摩尔折射率: 108.4625 cm^3
• 极化性: 35.039963 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
• Acid pKa: 8.533024
• 质子受体: 4
• 质子供体: 1