N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 694470
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1ccc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)c1ccccc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O3/c1-16-7-9-17(10-8-16)14-23(11-12-25)21(26)18-13-22-24(15-18)19-5-3-4-6-20(19)27-2/h3-10,13,15,25H,11-12,14H2,1-2H3
• InChIKey: VKQHOKICLNVEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-(4-methylbenzyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7471728
• LogD (pH = 7.4): 2.7471778
• Log P: 2.747178
• Molar Refractivity: 105.7008 cm^3
• Polarizability: 40.263103 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7