5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 748673
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cn(nc1)c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O2/c18-12-3-1-2-4-14(12)23-9-11(7-21-23)8-22-6-5-13-15(20-10-19-13)16(22)17(24)25/h1-4,7,9-10,16H,5-6,8H2,(H,19,20)(H,24,25)
• InChIKey: VRCWRRWWABZGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0502161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2899123
• LogD (pH = 7.4): -0.64810085
• Log P: -0.2104095
• Molar Refractivity: 89.5016 cm^3
• Polarizability: 33.955284 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -4.31
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4