5-methoxy-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide

• ChemBase ID: 363578
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c1(oc(cc1)OC)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C16H15N3O3/c1-21-15-8-7-14(22-15)16(20)17-11-12-5-2-3-6-13(12)19-10-4-9-18-19/h2-10H,11H2,1H3,(H,17,20)
• InChIKey: HRNYQXSFRGNABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-{[2-(pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• Synonyms: 5-methoxy-N-[2-(1H-pyrazol-1-yl)benzyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8496634
• LogD (pH = 7.4): 1.8497194
• Log P: 1.8497202
• Molar Refractivity: 81.1148 cm^3
• Polarizability: 31.071836 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -4.2
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 4