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

• ChemBase ID: 863496
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1c(n2nccc2)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C19H21N5O2/c1-12-6-13(2)14(17(7-12)24-5-3-4-22-24)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: OCDFTXVZBJULGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.90912193
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52462155
• LogD (pH = 7.4): -0.53360677
• Log P: -0.45430645
• Molar Refractivity: 99.2174 cm^3
• Polarizability: 37.851658 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