5-[4-(4-tert-butylphenyl)-4-oxobutyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 407740
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(CC(N(C2)CCCC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)[nH]cn1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)15-8-6-14(7-9-15)19(25)5-4-10-24-12-17-16(22-13-23-17)11-18(24)20(26)27/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,22,23)(H,26,27)
• InChIKey: XLIGDWVWVDCUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.096691
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24329008
• LogD (pH = 7.4): -0.021507794
• Log P: 0.29930753
• Molar Refractivity: 104.1827 cm^3
• Polarizability: 40.114906 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -6.0
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7