(2R)-2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}-4-methylpentanoic acid

• ChemBase ID: 761939
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C16H19N3O4/c1-9(2)7-13(16(22)23)17-15(21)12-8-11(18-19-12)10-5-3-4-6-14(10)20/h3-6,8-9,13,20H,7H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)/t13-/m1/s1
• InChIKey: WPNIVJXPVTWLIF-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-{[5-(2-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}-4-methylpentanoic acid
• Synonyms: N-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-D-leucine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.35311207
• LogD (pH = 7.4): -1.0756603
• Log P: 2.3021154
• Molar Refractivity: 84.5952 cm^3
• Polarizability: 33.109463 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5457234

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.51
• LOG S: -1.37
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6