5-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 519433
• Molecular Formular: C15H13N5O
• Molecular Mass: 279.29662
• Monoisotopic Mass: 279.11201006
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C15H13N5O/c21-15(10-3-4-13-14(6-10)18-19-17-13)20-8-12(9-20)11-2-1-5-16-7-11/h1-7,12H,8-9H2,(H,17,18,19)
• InChIKey: AHDJGDMTYUYVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7977096
• LogD (pH = 7.4): 0.8206305
• Log P: 0.8831645
• Molar Refractivity: 78.1808 cm^3
• Polarizability: 30.09127 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.206892

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -1.27
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2