{1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 625495
• Molecular Formular: C15H12N6O
• Molecular Mass: 292.29538
• Monoisotopic Mass: 292.10725903
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(c2nnn[nH]2)cc1)CO
• Canonical SMILES: OCc1nc2c(n1c1ccc(cc1)c1nnn[nH]1)cccc2
• InChI: InChI=1S/C15H12N6O/c22-9-14-16-12-3-1-2-4-13(12)21(14)11-7-5-10(6-8-11)15-17-19-20-18-15/h1-8,22H,9H2,(H,17,18,19,20)
• InChIKey: ZUZSBZRZFITVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzodiazol-2-yl}methanol
• Synonyms: {1-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.426038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6848371
• LogD (pH = 7.4): 0.13156591
• Log P: 1.2294908
• Molar Refractivity: 103.4672 cm^3
• Polarizability: 32.715427 Å^3
• Polar Surface Area: 92.51 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: 1.29
• LOG S: -2.43
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3