5-(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 572341
• Molecular Formular: C14H10N6
• Molecular Mass: 262.2694
• Monoisotopic Mass: 262.09669435
• SMILES: c1(nn[nH]n1)c1ccc(c2c3c([nH]cc3)ncc2)cc1
• Canonical SMILES: n1[nH]nc(n1)c1ccc(cc1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C14H10N6/c1-3-10(13-17-19-20-18-13)4-2-9(1)11-5-7-15-14-12(11)6-8-16-14/h1-8H,(H,15,16)(H,17,18,19,20)
• InChIKey: IZBWUJKJXMFKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 4-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4636173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8136253
• LogD (pH = 7.4): 2.588669
• Log P: 2.8489025
• Molar Refractivity: 87.4386 cm^3
• Polarizability: 30.291027 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -3.68
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 2