(2S)-2-hydroxy-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]formamido}butanoic acid

• ChemBase ID: 707765
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: n1(ncc(c1)C(=O)NCC[C@@H](C(=O)O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCC[C@@H](C(=O)O)O
• InChI: InChI=1S/C15H17N3O5/c1-23-13-5-3-2-4-11(13)18-9-10(8-17-18)14(20)16-7-6-12(19)15(21)22/h2-5,8-9,12,19H,6-7H2,1H3,(H,16,20)(H,21,22)/t12-/m0/s1
• InChIKey: OUUVKCVLTCGTNW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-4-{[1-(2-methoxyphenyl)pyrazol-4-yl]formamido}butanoic acid
• Synonyms: (2S)-2-hydroxy-4-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}amino)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2454247
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.200787
• LogD (pH = 7.4): -3.401953
• Log P: 0.03550674
• Molar Refractivity: 81.8456 cm^3
• Polarizability: 31.34502 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.14
• LOG S: -2.5
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 7