7-fluoro-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 408265
• Molecular Formular: C15H14FN3O2
• Molecular Mass: 287.2889632
• Monoisotopic Mass: 287.10700492
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C15H14FN3O2/c1-9-11-4-3-5-12(16)14(11)21-13(9)15(20)17-6-10-7-18-19(2)8-10/h3-5,7-8H,6H2,1-2H3,(H,17,20)
• InChIKey: CXQUPAIPAKDJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.03446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9350625
• LogD (pH = 7.4): 1.9351422
• Log P: 1.9351432
• Molar Refractivity: 87.5253 cm^3
• Polarizability: 28.998446 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -4.78
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3