3-(2,4-difluorophenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 705596
• 分子式: C15H9F2N5
• 平均质量: 297.2622664
• 单一同位素质量: 297.08260175
• SMILES: c1(c2c(c3c(cc(cc3)F)F)n[nH]c2)nc2c([nH]1)cccn2
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1c1nc2c([nH]1)cccn2
• InChI: InChI=1S/C15H9F2N5/c16-8-3-4-9(11(17)6-8)13-10(7-19-22-13)14-20-12-2-1-5-18-15(12)21-14/h1-7H,(H,19,22)(H,18,20,21)
• InChIKey: BSXAXBJIQUCMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1H-pyrazole
• IUPAC传统名: 3-(2,4-difluorophenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1H-pyrazole
• 别名: 2-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.284387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0138721
• LogD (pH = 7.4): 3.0093286
• Log P: 3.0142698
• 摩尔折射率: 88.3704 cm^3
• 极化性: 30.436987 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.23
• LOG S: -4.13
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2