N-({2-[3-(1H-pyrazol-1-yl)phenyl]phenyl}methyl)propanamide

• ChemBase ID: 665370
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: n1(nccc1)c1cc(c2c(CNC(=O)CC)cccc2)ccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H19N3O/c1-2-19(23)20-14-16-7-3-4-10-18(16)15-8-5-9-17(13-15)22-12-6-11-21-22/h3-13H,2,14H2,1H3,(H,20,23)
• InChIKey: FEJGKPZDLMJCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(1H-pyrazol-1-yl)phenyl]phenyl}methyl)propanamide
• IUPAC Traditional name: N-({2-[3-(pyrazol-1-yl)phenyl]phenyl}methyl)propanamide
• Synonyms: N-{[3'-(1H-pyrazol-1-yl)biphenyl-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3513834
• LogD (pH = 7.4): 3.35144
• Log P: 3.3514407
• Molar Refractivity: 92.1 cm^3
• Polarizability: 37.002975 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -3.93
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5