5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 706696
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(CC(N(C2)C/C=C/c2ccccc2)C(=O)O)[nH]cn1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C/C=C/c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c20-16(21)15-9-13-14(18-11-17-13)10-19(15)8-4-7-12-5-2-1-3-6-12/h1-7,11,15H,8-10H2,(H,17,18)(H,20,21)/b7-4+
• InChIKey: YDTPBEIHBCMVNF-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(2E)-3-phenylprop-2-en-1-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3980718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79779035
• LogD (pH = 7.4): -0.98317665
• Log P: -0.7390546
• Molar Refractivity: 81.0919 cm^3
• Polarizability: 30.762333 Å^3
• Polar Surface Area: 69.22 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: 1.21
• LOG S: -4.37
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4