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

• ChemBase ID: 556845
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15N5O3/c23-16(11-3-1-4-12(7-11)22-6-2-5-20-22)21-9-14-13(18-10-19-14)8-15(21)17(24)25/h1-7,10,15H,8-9H2,(H,18,19)(H,24,25)
• InChIKey: VJLQDAQNGJKFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.266811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91522944
• LogD (pH = 7.4): -2.1374867
• Log P: -0.8397154
• Molar Refractivity: 89.4641 cm^3
• Polarizability: 33.83371 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.7
• LOG S: -2.37
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3