(2E)-N-{2-[3-(1H-pyrazol-1-yl)phenyl]phenyl}but-2-enamide

• ChemBase ID: 340142
• Molecular Formular: C19H17N3O
• Molecular Mass: 303.35778
• Monoisotopic Mass: 303.13716218
• SMILES: n1(nccc1)c1cc(c2c(NC(=O)/C=C/C)cccc2)ccc1
• Canonical SMILES: C/C=C/C(=O)Nc1ccccc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H17N3O/c1-2-7-19(23)21-18-11-4-3-10-17(18)15-8-5-9-16(14-15)22-13-6-12-20-22/h2-14H,1H3,(H,21,23)/b7-2+
• InChIKey: DGTVAKDGLOEKRQ-FARCUNLSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.086871
• LogD (pH = 7.4): 4.0869274
• Log P: 4.086928
• Molar Refractivity: 94.7401 cm^3
• Polarizability: 36.76503 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: 3.78
• LOG S: -4.64
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4