5-[(8-chloroquinolin-2-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 510274
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H15ClN4O2/c18-12-3-1-2-10-4-5-11(21-16(10)12)7-22-8-14-13(19-9-20-14)6-15(22)17(23)24/h1-5,9,15H,6-8H2,(H,19,20)(H,23,24)
• InChIKey: HCSBWVQWNDUDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(8-chloroquinolin-2-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(8-chloroquinolin-2-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(8-chloroquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2945194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3976176
• LogD (pH = 7.4): -0.4081672
• Log P: 0.41121057
• Molar Refractivity: 88.8112 cm^3
• Polarizability: 35.751328 Å^3
• Polar Surface Area: 82.11 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: 0.78
• LOG S: -4.44
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3