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

• ChemBase ID: 386144
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: Cc1cc(CN2Cc3[nH]cnc3CC2C(=O)O)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-12-6-13(2)18(24-5-3-4-22-24)14(7-12)9-23-10-16-15(20-11-21-16)8-17(23)19(25)26/h3-7,11,17H,8-10H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: VLQZKHXSQJBLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.89666235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57646996
• LogD (pH = 7.4): -0.33729154
• Log P: -0.2967866
• Molar Refractivity: 99.0514 cm^3
• Polarizability: 37.84964 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