5-(2-methoxyphenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 383366
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CCNC1=O
• InChI: InChI=1S/C16H18N4O4/c1-23-13-4-2-3-5-14(13)24-9-10-8-12(20-19-10)16(22)18-11-6-7-17-15(11)21/h2-5,8,11H,6-7,9H2,1H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: NFCLJHIQSQFMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-methoxyphenoxy)methyl]-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100063
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.06172838
• LogD (pH = 7.4): 0.05346909
• Log P: 0.061836045
• Molar Refractivity: 86.2102 cm^3
• Polarizability: 32.536568 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.28
• LOG S: -0.97
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 6