N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-phenoxybutanamide

• ChemBase ID: 571156
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CCCOc1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CCCOc1ccccc1)C
• InChI: InChI=1S/C21H22FN3O2/c1-25(20(26)8-5-13-27-19-6-3-2-4-7-19)15-17-14-23-24-21(17)16-9-11-18(22)12-10-16/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H,23,24)
• InChIKey: HGADETYBROVZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-phenoxybutanamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-4-phenoxybutanamide
• Synonyms: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-phenoxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1981246
• LogD (pH = 7.4): 3.198198
• Log P: 3.198227
• Molar Refractivity: 103.2059 cm^3
• Polarizability: 40.248684 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -5.01
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8