3-{3-[4-(1H-imidazole-2-carbonyl)phenyl]phenyl}-1H-pyrazole

• ChemBase ID: 862852
• Molecular Formular: C19H14N4O
• Molecular Mass: 314.34066
• Monoisotopic Mass: 314.11676109
• SMILES: c1(ncc[nH]1)C(=O)c1ccc(c2cc(c3n[nH]cc3)ccc2)cc1
• Canonical SMILES: O=C(c1ncc[nH]1)c1ccc(cc1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C19H14N4O/c24-18(19-20-10-11-21-19)14-6-4-13(5-7-14)15-2-1-3-16(12-15)17-8-9-22-23-17/h1-12H,(H,20,21)(H,22,23)
• InChIKey: WLWSRWNOBZPVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(1H-imidazole-2-carbonyl)phenyl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 3-{3-[4-(1H-imidazole-2-carbonyl)phenyl]phenyl}-1H-pyrazole
• Synonyms: 1H-imidazol-2-yl[3'-(1H-pyrazol-3-yl)-4-biphenylyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6540349
• LogD (pH = 7.4): 3.674884
• Log P: 3.6761587
• Molar Refractivity: 92.6533 cm^3
• Polarizability: 37.59031 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -4.84
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4