5-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 774685
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: N1(C(=O)c2cn(nc2)c2c(OC)cccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H17N5O4/c1-27-16-5-3-2-4-14(16)23-8-11(7-21-23)17(24)22-9-13-12(19-10-20-13)6-15(22)18(25)26/h2-5,7-8,10,15H,6,9H2,1H3,(H,19,20)(H,25,26)
• InChIKey: IQFGOCDQBCABCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0327685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0788112
• LogD (pH = 7.4): -2.299973
• Log P: -1.0043259
• Molar Refractivity: 95.9273 cm^3
• Polarizability: 36.386513 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -3.25
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 4