5-(3,5-dichloro-4-methylbenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 315779
• Molecular Formular: C15H13Cl2N3O3
• Molecular Mass: 354.18802
• Monoisotopic Mass: 353.03339665
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C15H13Cl2N3O3/c1-7-9(16)2-8(3-10(7)17)14(21)20-5-12-11(18-6-19-12)4-13(20)15(22)23/h2-3,6,13H,4-5H2,1H3,(H,18,19)(H,22,23)
• InChIKey: QMWGUSQJWMDRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2756743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7214942
• LogD (pH = 7.4): -0.5010421
• Log P: 0.7974036
• Molar Refractivity: 85.7532 cm^3
• Polarizability: 32.400852 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.03
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2