5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 475735
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5O2/c18-12-3-1-10(2-4-12)14-11(7-21-22-14)8-23-6-5-13-15(20-9-19-13)16(23)17(24)25/h1-4,7,9,16H,5-6,8H2,(H,19,20)(H,21,22)(H,24,25)
• InChIKey: HMEOYIUSWSFHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: 0.29
• LOG S: -5.32
• Polar Surface Area: 97.9 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 0.5607991
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4487342
• LogD (pH = 7.4): -0.50887257
• Log P: -0.3245468
• Molar Refractivity: 89.5915 cm^3
• Polarizability: 34.601524 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4