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

• ChemBase ID: 425828
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)CCn1cnc2c1cccc2
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCn1cnc2c1cccc2
• InChI: InChI=1S/C16H17N5O2/c22-16(23)15-7-12-13(18-9-17-12)8-20(15)5-6-21-10-19-11-3-1-2-4-14(11)21/h1-4,9-10,15H,5-8H2,(H,17,18)(H,22,23)
• InChIKey: DGBQEHQCAVWGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2908573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2303333
• LogD (pH = 7.4): -1.989568
• Log P: -1.9120148
• Molar Refractivity: 84.0569 cm^3
• Polarizability: 33.325012 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.9
• LOG S: -4.31
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4