(2S)-2-cyclohexyl-2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase ID: 834824
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@H](C(=O)O)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)N[C@H](C(=O)O)C1CCCCC1
• InChI: InChI=1S/C18H21N3O4/c22-13-8-6-11(7-9-13)14-10-15(21-20-14)17(23)19-16(18(24)25)12-4-2-1-3-5-12/h6-10,12,16,22H,1-5H2,(H,19,23)(H,20,21)(H,24,25)/t16-/m0/s1
• InChIKey: UCMQIDLEZQAGTE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-cyclohexyl-2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC Traditional name: (S)-cyclohexyl({[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido})acetic acid
• Synonyms: (2S)-cyclohexyl({[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7113116
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0157348
• LogD (pH = 7.4): -0.50371253
• Log P: 2.8054805
• Molar Refractivity: 91.918 cm^3
• Polarizability: 36.05415 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.42
• LOG S: -2.34
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5