4-{1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]azetidin-3-yl}pyridine

• ChemBase ID: 400129
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: c1(n(nnn1)c1ccc(Oc2ccccc2)cc1)N1CC(C1)c1ccncc1
• Canonical SMILES: c1ccc(cc1)Oc1ccc(cc1)n1nnnc1N1CC(C1)c1ccncc1
• InChI: InChI=1S/C21H18N6O/c1-2-4-19(5-3-1)28-20-8-6-18(7-9-20)27-21(23-24-25-27)26-14-17(15-26)16-10-12-22-13-11-16/h1-13,17H,14-15H2
• InChIKey: OUBLTDHMIRJOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 4-{1-[1-(4-phenoxyphenyl)-1,2,3,4-tetrazol-5-yl]azetidin-3-yl}pyridine
• Synonyms: 4-{1-[1-(4-phenoxyphenyl)-1H-tetrazol-5-yl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4014406
• LogD (pH = 7.4): 3.5840461
• Log P: 3.587141
• Molar Refractivity: 108.3865 cm^3
• Polarizability: 40.52638 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -3.15
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5