N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 463417
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-9-13(2)23(21-12)8-7-20-18(24)17-11-16(22-25-17)10-14-3-5-15(19)6-4-14/h3-6,9,17H,7-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: XDKQEDXBWSXUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0716615
• LogD (pH = 7.4): 2.0762308
• Log P: 2.0762894
• Molar Refractivity: 102.8598 cm^3
• Polarizability: 34.747623 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.12
• LOG S: -4.67
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 6