5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 437879
• Molecular Formular: C13H13N7
• Molecular Mass: 267.28922
• Monoisotopic Mass: 267.12324345
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: c1ccc(cc1)n1nnnc1N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H13N7/c1-2-4-10(5-3-1)20-13(16-17-18-20)19-7-6-11-12(8-19)15-9-14-11/h1-5,9H,6-8H2,(H,14,15)
• InChIKey: DKCPMDTUBINUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-(1-phenyl-1H-tetrazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.034499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40844122
• LogD (pH = 7.4): 1.1626478
• Log P: 1.2216271
• Molar Refractivity: 77.2375 cm^3
• Polarizability: 27.920462 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.54
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2