3-(4-hydroxyphenyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 714426
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-26-13-16(11-14-5-3-2-4-6-14)21-20(25)19-12-18(22-23-19)15-7-9-17(24)10-8-15/h2-10,12,16,24H,11,13H2,1H3,(H,21,25)(H,22,23)/t16-/m0/s1
• InChIKey: YBMUASRMPSSYIV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-methoxyethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.147059
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0270648
• LogD (pH = 7.4): 3.019567
• Log P: 3.0271835
• Molar Refractivity: 100.4244 cm^3
• Polarizability: 39.179344 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.73
• LOG S: -2.66
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7