N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 829788
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C16H17N3O2/c1-12-4-5-14-13(10-12)11-15(21-14)16(20)18(2)8-9-19-7-3-6-17-19/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: XLXBKXVZXUERNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-[2-(pyrazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0932324
• LogD (pH = 7.4): 2.0933635
• Log P: 2.0933652
• Molar Refractivity: 91.682 cm^3
• Polarizability: 31.234282 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: 2.27
• LOG S: -3.2
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4