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

• ChemBase ID: 630269
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N[C@H](C(=O)O)C1CCCCC1
• Canonical SMILES: OC(=O)[C@H](C1CCCCC1)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C18H20FN3O3/c19-13-9-5-4-8-12(13)14-10-15(22-21-14)17(23)20-16(18(24)25)11-6-2-1-3-7-11/h4-5,8-11,16H,1-3,6-7H2,(H,20,23)(H,21,22)(H,24,25)/t16-/m0/s1
• InChIKey: JOMRXFUWFLUJOG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.768032
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5180762
• LogD (pH = 7.4): -0.03408343
• Log P: 3.2517478
• Molar Refractivity: 90.1535 cm^3
• Polarizability: 35.13571 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.7
• LOG S: -4.02
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5