5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 376272
• 分子式: C17H14FN5O3
• 平均质量: 355.3231632
• 单一同位素质量: 355.10806755
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H14FN5O3/c18-10-4-2-1-3-9(10)12-7-13(22-21-12)16(24)23-6-5-11-14(20-8-19-11)15(23)17(25)26/h1-4,7-8,15H,5-6H2,(H,19,20)(H,21,22)(H,25,26)
• InChIKey: XTQJUSNVCSZCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0607543
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.30510113
• LogD (pH = 7.4): -1.563611
• Log P: -0.22405356
• 摩尔折射率: 89.7981 cm^3
• 极化性: 34.230206 Å^3
• 极化表面积: 114.97 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: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.58
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 3