5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]furan-2-carboxamide

• ChemBase ID: 559396
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c1(c2c(n3nccc3)cc(cc2)C)oc(C(=O)N)cc1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(o1)C(=O)N
• InChI: InChI=1S/C15H13N3O2/c1-10-3-4-11(12(9-10)18-8-2-7-17-18)13-5-6-14(20-13)15(16)19/h2-9H,1H3,(H2,16,19)
• InChIKey: OQRAMPXSWMYPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: 5-[4-methyl-2-(pyrazol-1-yl)phenyl]furan-2-carboxamide
• Synonyms: 5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0505428
• LogD (pH = 7.4): 2.0505986
• Log P: 2.050599
• Molar Refractivity: 75.9439 cm^3
• Polarizability: 29.832449 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.35
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 3