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

• ChemBase编号: 370459
• 分子式: C17H14FN5
• 平均质量: 307.3249632
• 单一同位素质量: 307.12332369
• SMILES: c12c(nc([nH]2)c2c(cc(cc2)F)C)n(nc1c1cnccc1)C
• Canonical SMILES: Fc1ccc(c(c1)C)c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C17H14FN5/c1-10-8-12(18)5-6-13(10)16-20-15-14(11-4-3-7-19-9-11)22-23(2)17(15)21-16/h3-9H,1-2H3,(H,20,21)
• InChIKey: BBKVZUNXGNKAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.85414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1521082
• LogD (pH = 7.4): 3.180987
• Log P: 3.1946738
• 摩尔折射率: 107.0405 cm^3
• 极化性: 34.291443 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: 3.48
• LOG S: -4.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2