N-(2-{2-[4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)acetamide

• ChemBase ID: 347615
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(n(ccn1)CCNC(=O)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: CC(=O)NCCn1ccnc1c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N5O/c1-13(22)17-8-11-20-12-9-18-16(20)14-3-5-15(6-4-14)21-10-2-7-19-21/h2-7,9-10,12H,8,11H2,1H3,(H,17,22)
• InChIKey: VUTVKXCEGNNQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{2-[4-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)acetamide
• Synonyms: N-(2-{2-[4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.558473
• LogD (pH = 7.4): 1.1838027
• Log P: 1.2109034
• Molar Refractivity: 94.7664 cm^3
• Polarizability: 33.056828 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -1.73
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5