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

• ChemBase ID: 383974
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H20N4O4/c1-25-12-4-2-5-13(8-12)26-11-18-21-17(10-27-18)19(24)20-9-16-14-6-3-7-15(14)22-23-16/h2,4-5,8,10H,3,6-7,9,11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: NBCYORNGAIBMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-methoxyphenoxy)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: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7393965
• LogD (pH = 7.4): 1.739499
• Log P: 1.7395091
• Molar Refractivity: 97.927 cm^3
• Polarizability: 36.72657 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.03
• LOG S: -4.34
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 6