N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 742314
• Molecular Formular: C18H17FN4O3
• Molecular Mass: 356.3509832
• Monoisotopic Mass: 356.12846864
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H17FN4O3/c19-11-4-6-12(7-5-11)25-10-17-21-16(9-26-17)18(24)20-8-15-13-2-1-3-14(13)22-23-15/h4-7,9H,1-3,8,10H2,(H,20,24)(H,22,23)
• InChIKey: YQPPPSYCFKDTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.041928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0397696
• LogD (pH = 7.4): 2.0398722
• Log P: 2.0398824
• Molar Refractivity: 91.6802 cm^3
• Polarizability: 33.925224 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -4.8
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6