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

• ChemBase ID: 662505
• Molecular Formular: C18H16F2N4O3
• Molecular Mass: 374.3414464
• Monoisotopic Mass: 374.11904683
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H16F2N4O3/c19-12-4-2-5-13(20)17(12)26-9-10-7-15(24-27-10)18(25)21-8-16-11-3-1-6-14(11)22-23-16/h2,4-5,7H,1,3,6,8-9H2,(H,21,25)(H,22,23)
• InChIKey: KUAGQAAMPWWECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0091915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4519603
• LogD (pH = 7.4): 2.4520621
• Log P: 2.4520729
• Molar Refractivity: 93.1797 cm^3
• Polarizability: 33.7145 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: 1.64
• LOG S: -3.32
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6