2-{3-[3-(4-cyanophenyl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide

• ChemBase ID: 561417
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: n1n(CC(=O)N(C)C)ccc1c1cc(c2ccc(C#N)cc2)ccc1
• Canonical SMILES: N#Cc1ccc(cc1)c1cccc(c1)c1ccn(n1)CC(=O)N(C)C
• InChI: InChI=1S/C20H18N4O/c1-23(2)20(25)14-24-11-10-19(22-24)18-5-3-4-17(12-18)16-8-6-15(13-21)7-9-16/h3-12H,14H2,1-2H3
• InChIKey: JGHSHXZMZNROSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(4-cyanophenyl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{3-[3-(4-cyanophenyl)phenyl]pyrazol-1-yl}-N,N-dimethylacetamide
• Synonyms: 2-[3-(4'-cyano-3-biphenylyl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.055802
• LogD (pH = 7.4): 3.0558949
• Log P: 3.055896
• Molar Refractivity: 108.2836 cm^3
• Polarizability: 39.509796 Å^3
• Polar Surface Area: 61.92 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: 3.21
• LOG S: -4.62
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 4