N-[3-(furan-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 488851
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCCc2occc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCCCc1ccco1
• InChI: InChI=1S/C17H17N3O2/c21-17(18-10-1-3-15-4-2-12-22-15)14-7-5-13(6-8-14)16-9-11-19-20-16/h2,4-9,11-12H,1,3,10H2,(H,18,21)(H,19,20)
• InChIKey: JPJCRLMTOQPRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[3-(2-furyl)propyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383083
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7467148
• LogD (pH = 7.4): 2.7468622
• Log P: 2.746864
• Molar Refractivity: 84.9982 cm^3
• Polarizability: 32.897915 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.52
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6