3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one

• ChemBase ID: 321406
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1nc2c(n1CCC(=O)N1CC(C1)c1cnccc1)cccc2
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H17N5O/c23-17(21-11-14(12-21)13-4-3-8-18-10-13)7-9-22-16-6-2-1-5-15(16)19-20-22/h1-6,8,10,14H,7,9,11-12H2
• InChIKey: OHLUTOLQTKAYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[3-(3-pyridinyl)-1-azetidinyl]propyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9796269
• LogD (pH = 7.4): 1.0630496
• Log P: 1.0642537
• Molar Refractivity: 96.9246 cm^3
• Polarizability: 33.991383 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -1.08
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4