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

• ChemBase ID: 857493
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c25-20(24-12-17-16(22-13-23-17)11-18(24)21(26)27)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,18-19H,11-12H2,(H,22,23)(H,26,27)
• InChIKey: VCOUIWCGBRSEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(2,2-diphenylacetyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7561686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68776655
• LogD (pH = 7.4): -0.54013366
• Log P: 0.76851636
• Molar Refractivity: 99.8233 cm^3
• Polarizability: 38.364834 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.72
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4