N-(2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)acetamide

• ChemBase ID: 491633
• Molecular Formular: C14H15FN4O2
• Molecular Mass: 290.2929032
• Monoisotopic Mass: 290.11790396
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C14H15FN4O2/c1-9(20)16-5-6-17-14(21)12-8-18-19-13(12)10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: UGWOTPBXXWTKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.689411
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.54933566
• LogD (pH = 7.4): 0.5471782
• Log P: 0.54938656
• Molar Refractivity: 76.0947 cm^3
• Polarizability: 29.188406 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.05
• LOG S: -2.67
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5