N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 365550
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)CCO)c(n[nH]c1)c1ccccc1
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1c1ccccc1)Cc1ccccc1OCC
• InChI: InChI=1S/C21H23N3O3/c1-2-27-19-11-7-6-10-17(19)15-24(12-13-25)21(26)18-14-22-23-20(18)16-8-4-3-5-9-16/h3-11,14,25H,2,12-13,15H2,1H3,(H,22,23)
• InChIKey: ZEPUIAMVYNMKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-(2-ethoxybenzyl)-N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.771744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8419766
• LogD (pH = 7.4): 2.8418224
• Log P: 2.8420057
• Molar Refractivity: 105.4981 cm^3
• Polarizability: 41.02153 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.82
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8