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

• ChemBase ID: 551113
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(C2)c2cnccc2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H16N6O/c1-22-20-16(19-21-22)12-4-6-13(7-5-12)17(24)23-10-15(11-23)14-3-2-8-18-9-14/h2-9,15H,10-11H2,1H3
• InChIKey: DCSMRBPRYNPVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6561896
• LogD (pH = 7.4): 1.7402694
• Log P: 1.7414821
• Molar Refractivity: 112.7589 cm^3
• Polarizability: 33.747723 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.08
• LOG S: -1.61
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3