3-(4-fluorophenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 677305
• Molecular Formular: C17H18FN5O3
• Molecular Mass: 359.3549232
• Monoisotopic Mass: 359.13936768
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN5O3/c1-23(10-16-19-15(22-26-16)7-8-25-2)17(24)14-9-13(20-21-14)11-3-5-12(18)6-4-11/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: WQSWQHKRCFDXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-fluorophenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-fluorophenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.399171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7816525
• LogD (pH = 7.4): 1.7775183
• Log P: 1.7817258
• Molar Refractivity: 93.8082 cm^3
• Polarizability: 35.182087 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -3.02
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7