N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide

• ChemBase ID: 469658
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: C(=O)(c1c(cco1)C)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1occc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H17N3O2/c1-13-8-11-22-16(13)17(21)19(2)12-14-4-6-15(7-5-14)20-10-3-9-18-20/h3-11H,12H2,1-2H3
• InChIKey: VDJDJJIVTLQHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N,3-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• Synonyms: N,3-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6551406
• LogD (pH = 7.4): 2.6551971
• Log P: 2.6551979
• Molar Refractivity: 85.3362 cm^3
• Polarizability: 32.14323 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.52
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4