N-({3-[4-(1H-pyrazol-1-yl)phenyl]phenyl}methyl)acetamide

• ChemBase ID: 498084
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: n1(nccc1)c1ccc(c2cc(CNC(=O)C)ccc2)cc1
• Canonical SMILES: CC(=O)NCc1cccc(c1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H17N3O/c1-14(22)19-13-15-4-2-5-17(12-15)16-6-8-18(9-7-16)21-11-3-10-20-21/h2-12H,13H2,1H3,(H,19,22)
• InChIKey: CAGYBAOOWBDMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[4-(1H-pyrazol-1-yl)phenyl]phenyl}methyl)acetamide
• IUPAC Traditional name: N-({3-[4-(pyrazol-1-yl)phenyl]phenyl}methyl)acetamide
• Synonyms: N-{[4'-(1H-pyrazol-1-yl)biphenyl-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6508474
• LogD (pH = 7.4): 2.650904
• Log P: 2.6509047
• Molar Refractivity: 87.4731 cm^3
• Polarizability: 35.151745 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -3.79
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4