7-fluoro-3-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 730719
• Molecular Formular: C16H16FN3O2
• Molecular Mass: 301.3155432
• Monoisotopic Mass: 301.12265499
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCCCn1cccn1
• InChI: InChI=1S/C16H16FN3O2/c1-11-12-5-2-6-13(17)15(12)22-14(11)16(21)18-7-3-9-20-10-4-8-19-20/h2,4-6,8,10H,3,7,9H2,1H3,(H,18,21)
• InChIKey: JTPSUFVRNLIUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-3-methyl-N-[3-(pyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-3-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0722146
• LogD (pH = 7.4): 2.072349
• Log P: 2.0723507
• Molar Refractivity: 91.8671 cm^3
• Polarizability: 30.914581 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -5.01
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 5