5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 464592
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(nc(cc1C)C)c1c(CN2C(Cc3c(nc[nH]3)C2)C(=O)O)cccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-7-13(2)24(22-12)17-6-4-3-5-14(17)9-23-10-16-15(20-11-21-16)8-18(23)19(25)26/h3-7,11,18H,8-10H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: QVSATGJIKNPKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.98609954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1188478
• LogD (pH = 7.4): -1.2107373
• Log P: -1.0511421
• Molar Refractivity: 98.8762 cm^3
• Polarizability: 37.847694 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: 1.49
• LOG S: -5.11
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4