N-(furan-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 469344
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCc1occc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C17H17N3O4/c1-22-13-4-2-5-14(9-13)24-11-12-8-16(20-19-12)17(21)18-10-15-6-3-7-23-15/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: NXSIQGDHQQLZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -4.35
• Polar Surface Area: 89.38 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.106523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8513418
• LogD (pH = 7.4): 1.8432033
• Log P: 1.8514479
• Molar Refractivity: 87.7685 cm^3
• Polarizability: 32.949486 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 7