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

• ChemBase ID: 514268
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1[nH]c2c(c1CNC(=O)C1ON=C(C1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22N4O2/c24-19(20-12-17-15-7-4-8-16(15)21-22-17)18-11-14(23-25-18)10-9-13-5-2-1-3-6-13/h1-3,5-6,18H,4,7-12H2,(H,20,24)(H,21,22)
• InChIKey: DGVRNVKAAHLICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.066077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6907258
• LogD (pH = 7.4): 2.6994388
• Log P: 2.6995518
• Molar Refractivity: 95.2013 cm^3
• Polarizability: 36.087227 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.28
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6