N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 771317
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c22-16(15-13-7-4-8-14(13)20-21-15)18-9-12-10-23-17(19-12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,18,22)(H,20,21)
• InChIKey: OXTWGCFVUAEHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2819772
• LogD (pH = 7.4): 2.2819812
• Log P: 2.2819824
• Molar Refractivity: 96.1626 cm^3
• Polarizability: 32.31501 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -2.97
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4