N-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 554783
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-14-13-24(12-6-9-16-7-2-1-3-8-16)21(27)19-15-18(22-23-19)17-10-4-5-11-20(17)26/h1-11,15,25-26H,12-14H2,(H,22,23)/b9-6+
• InChIKey: HYMAAYCZCPKNKE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-(2-hydroxyphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-N-[(2E)-3-phenyl-2-propen-1-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.800937
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.868997
• LogD (pH = 7.4): 2.8524697
• Log P: 2.8692205
• Molar Refractivity: 106.4633 cm^3
• Polarizability: 40.792446 Å^3
• Polar Surface Area: 89.45 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: 1.03
• LOG S: -2.15
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 7