(2S)-3-hydroxy-2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase ID: 526249
• Molecular Formular: C13H14N4O4
• Molecular Mass: 290.27466
• Monoisotopic Mass: 290.10150495
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@H](C(=O)N)CO
• Canonical SMILES: OC[C@@H](C(=O)N)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C13H14N4O4/c14-12(20)11(6-18)15-13(21)10-5-9(16-17-10)7-1-3-8(19)4-2-7/h1-5,11,18-19H,6H2,(H2,14,20)(H,15,21)(H,16,17)/t11-/m0/s1
• InChIKey: CDCSQPUIYMOMCY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-hydroxy-2-{[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.142915
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.80596673
• LogD (pH = 7.4): -0.81353575
• Log P: -0.80584735
• Molar Refractivity: 74.2875 cm^3
• Polarizability: 28.927107 Å^3
• Polar Surface Area: 141.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 5
• Log P: -1.1
• LOG S: -1.11
• Polar Surface Area: 141.33 Å^2
• Rotatable Bonds: 5