1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)azetidine

• ChemBase ID: 750917
• Molecular Formular: C16H16FN3O
• Molecular Mass: 285.3161432
• Monoisotopic Mass: 285.12774037
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16FN3O/c17-11-6-4-10(5-7-11)14-8-9-20(14)16(21)15-12-2-1-3-13(12)18-19-15/h4-7,14H,1-3,8-9H2,(H,18,19)
• InChIKey: VFBYQBIMNAKFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)azetidine
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)azetidine
• Synonyms: 3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5484247
• LogD (pH = 7.4): 2.5484285
• Log P: 2.5484288
• Molar Refractivity: 78.5535 cm^3
• Polarizability: 28.696186 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.04
• LOG S: -2.17
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2