N-(3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}phenyl)acetamide

• ChemBase ID: 862875
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c1(n(c2cc(NC(=O)C)ccc2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1ccnc1c1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H15N5O2/c1-12(24)21-13-3-2-4-14(11-13)23-10-9-19-18(23)17-6-5-16(25-17)15-7-8-20-22-15/h2-11H,1H3,(H,20,22)(H,21,24)
• InChIKey: UUBGAUFWNZUDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}phenyl)acetamide
• IUPAC Traditional name: N-(3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}phenyl)acetamide
• Synonyms: N-(3-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.060666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2728117
• LogD (pH = 7.4): 2.315815
• Log P: 2.3163984
• Molar Refractivity: 114.691 cm^3
• Polarizability: 37.21844 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.54
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 4