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

• ChemBase编号: 512160
• 分子式: C22H16FN5O
• 平均质量: 385.3937432
• 单一同位素质量: 385.13388838
• SMILES: c1(c2nc3c([nH]2)cccn3)c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)c1nc2c([nH]1)cccn2
• InChI: InChI=1S/C22H16FN5O/c1-29-17-9-7-16(8-10-17)28-13-18(20(27-28)14-4-2-5-15(23)12-14)21-25-19-6-3-11-24-22(19)26-21/h2-13H,1H3,(H,24,25,26)
• InChIKey: BXCGTIZNWVNNFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.26457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4951463
• LogD (pH = 7.4): 4.4903617
• Log P: 4.495531
• 摩尔折射率: 119.2915 cm^3
• 极化性: 43.58989 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: 4.49
• LOG S: -5.84
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4