N-methyl-2-{4-[4-(1H-pyrazol-1-yl)phenyl]phenyl}acetamide

• ChemBase ID: 584846
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: n1(nccc1)c1ccc(c2ccc(CC(=O)NC)cc2)cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H17N3O/c1-19-18(22)13-14-3-5-15(6-4-14)16-7-9-17(10-8-16)21-12-2-11-20-21/h2-12H,13H2,1H3,(H,19,22)
• InChIKey: QHJZWULDXUVITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[4-(1H-pyrazol-1-yl)phenyl]phenyl}acetamide
• IUPAC Traditional name: N-methyl-2-{4-[4-(pyrazol-1-yl)phenyl]phenyl}acetamide
• Synonyms: N-methyl-2-[4'-(1H-pyrazol-1-yl)biphenyl-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.295807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7607143
• LogD (pH = 7.4): 2.7607708
• Log P: 2.7607715
• Molar Refractivity: 87.5824 cm^3
• Polarizability: 35.15243 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: 2.63
• LOG S: -3.57
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4