methyl 2-{[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}butanoate

• ChemBase ID: 748443
• Molecular Formular: C16H18FN3O4
• Molecular Mass: 335.3302232
• Monoisotopic Mass: 335.12813429
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC(C(=O)OC)CC
• Canonical SMILES: CCC(C(=O)OC)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C16H18FN3O4/c1-3-12(16(22)23-2)18-15(21)13-8-10(19-20-13)9-24-14-7-5-4-6-11(14)17/h4-8,12H,3,9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: NUOPESWXTXOKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}butanoate
• IUPAC Traditional name: methyl 2-{[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}butanoate
• Synonyms: methyl 2-[({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.098958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0821574
• LogD (pH = 7.4): 2.0738773
• Log P: 2.0822654
• Molar Refractivity: 84.3898 cm^3
• Polarizability: 31.857666 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.36
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 8