N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 653542
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c23-12-14(10-13-6-2-1-3-7-13)20-19(25)17-11-16(21-22-17)15-8-4-5-9-18(15)24/h1-9,11,14,23-24H,10,12H2,(H,20,25)(H,21,22)/t14-/m0/s1
• InChIKey: HZBKDUCSVQMSRG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-hydroxyethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813996
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.3838396
• LogD (pH = 7.4): 2.3677912
• Log P: 2.384057
• Molar Refractivity: 95.6732 cm^3
• Polarizability: 37.270397 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.78
• LOG S: -1.75
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 6