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

• ChemBase ID: 388753
• Molecular Formular: C14H15N7
• Molecular Mass: 281.3158
• Monoisotopic Mass: 281.13889352
• SMILES: c1(nn[nH]n1)c1ccc(CN2Cc3c([nH]cn3)CC2)cc1
• Canonical SMILES: n1[nH]nc(n1)c1ccc(cc1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H15N7/c1-3-11(14-17-19-20-18-14)4-2-10(1)7-21-6-5-12-13(8-21)16-9-15-12/h1-4,9H,5-8H2,(H,15,16)(H,17,18,19,20)
• InChIKey: UIBMGUSWCUOYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.553357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.863395
• LogD (pH = 7.4): 0.7594953
• Log P: 0.63468546
• Molar Refractivity: 92.3056 cm^3
• Polarizability: 30.145563 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -0.71
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3