(2E)-N-{2-[4-(1H-pyrazol-5-yl)phenyl]phenyl}but-2-enamide

• ChemBase ID: 407502
• Molecular Formular: C19H17N3O
• Molecular Mass: 303.35778
• Monoisotopic Mass: 303.13716218
• SMILES: c1([nH]ncc1)c1ccc(c2c(NC(=O)/C=C/C)cccc2)cc1
• Canonical SMILES: C/C=C/C(=O)Nc1ccccc1c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C19H17N3O/c1-2-5-19(23)21-18-7-4-3-6-16(18)14-8-10-15(11-9-14)17-12-13-20-22-17/h2-13H,1H3,(H,20,22)(H,21,23)/b5-2+
• InChIKey: LODRCZWTOYDXGY-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{2-[4-(1H-pyrazol-5-yl)phenyl]phenyl}but-2-enamide
• IUPAC Traditional name: (2E)-N-{2-[4-(2H-pyrazol-3-yl)phenyl]phenyl}but-2-enamide
• Synonyms: (2E)-N-[4'-(1H-pyrazol-5-yl)biphenyl-2-yl]but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.007979
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8723574
• LogD (pH = 7.4): 3.8725076
• Log P: 3.87252
• Molar Refractivity: 95.0795 cm^3
• Polarizability: 37.47442 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.79
• LOG S: -4.65
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4