2-{[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-2-(2-fluorophenyl)acetic acid

• ChemBase ID: 574266
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(c1c(F)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ccccc1F)C(=O)O)CC(C)C
• InChI: InChI=1S/C18H22FN3O3/c1-4-22-15(10-12(21-22)9-11(2)3)17(23)20-16(18(24)25)13-7-5-6-8-14(13)19/h5-8,10-11,16H,4,9H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: YRVOXYWZZVMBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-2-(2-fluorophenyl)acetic acid
• IUPAC Traditional name: {[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}(2-fluorophenyl)acetic acid
• Synonyms: {[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]amino}(2-fluorophenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 34.386513 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.3966947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.766676
• LogD (pH = 7.4): -0.534881
• Log P: 2.6933258
• Molar Refractivity: 102.5895 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.13