(2S,3R)-3-hydroxy-2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide

• ChemBase ID: 338925
• Molecular Formular: C16H20N4O5
• Molecular Mass: 348.3538
• Monoisotopic Mass: 348.14336976
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C16H20N4O5/c1-9(21)14(15(17)22)18-16(23)11-7-10(19-20-11)8-25-13-6-4-3-5-12(13)24-2/h3-7,9,14,21H,8H2,1-2H3,(H2,17,22)(H,18,23)(H,19,20)/t9-,14+/m1/s1
• InChIKey: GWPGDAIHPUENEF-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide
• Synonyms: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.097568
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3239101
• LogD (pH = 7.4): -0.3322165
• Log P: -0.32380182
• Molar Refractivity: 89.1282 cm^3
• Polarizability: 33.916782 Å^3
• Polar Surface Area: 139.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.49
• LOG S: -2.63
• Polar Surface Area: 139.56 Å^2
• Rotatable Bonds: 8