3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 733710
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1c(C)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-15-7-3-4-8-16(15)14-24(11-12-27-2)21(26)19-13-18(22-23-19)17-9-5-6-10-20(17)25/h3-10,13,25H,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: KLFNKCGOIDOPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-(2-methylbenzyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.3990927
• Log P: 3.4158528
• Molar Refractivity: 105.9371 cm^3
• Polarizability: 40.95017 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.800688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4156291

供应商提供(Chembridge)

• Log P: 1.47
• LOG S: -2.54
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2