7-[4-(1H-pyrazol-1-yl)benzoyl]-1-oxa-7-azaspiro[3.5]nonane

• ChemBase ID: 792991
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(=O)(N1CCC2(OCC2)CC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C17H19N3O2/c21-16(19-11-6-17(7-12-19)8-13-22-17)14-2-4-15(5-3-14)20-10-1-9-18-20/h1-5,9-10H,6-8,11-13H2
• InChIKey: LCJHFQBSXUAWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(1H-pyrazol-1-yl)benzoyl]-1-oxa-7-azaspiro[3.5]nonane
• IUPAC Traditional name: 7-[4-(pyrazol-1-yl)benzoyl]-1-oxa-7-azaspiro[3.5]nonane
• Synonyms: 7-[4-(1H-pyrazol-1-yl)benzoyl]-1-oxa-7-azaspiro[3.5]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.130389
• LogD (pH = 7.4): 1.1304456
• Log P: 1.1304463
• Molar Refractivity: 84.553 cm^3
• Polarizability: 32.361217 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.39
• LOG S: -1.7
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2