1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butane-1,2-dione

• ChemBase ID: 353761
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(=O)CC)C2
• Canonical SMILES: CCC(=O)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c1-2-14(20)16(21)19-9-8-12-13(10-19)18-15(17-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18)
• InChIKey: XATUJHBYKPEMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butane-1,2-dione
• IUPAC Traditional name: 1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butane-1,2-dione
• Synonyms: 1-oxo-1-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)butan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6146458
• LogD (pH = 7.4): 1.8462306
• Log P: 1.8502527
• Molar Refractivity: 89.6765 cm^3
• Polarizability: 30.843405 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -1.86
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3