N,4-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazole-5-carboxamide

• ChemBase ID: 688746
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(nc[nH]1)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N5O/c1-12-15(18-11-17-12)16(22)20(2)10-13-4-6-14(7-5-13)21-9-3-8-19-21/h3-9,11H,10H2,1-2H3,(H,17,18)
• InChIKey: QEOHJKOMRHDDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3H-imidazole-4-carboxamide
• Synonyms: N,4-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.922074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8831561
• LogD (pH = 7.4): 1.0123222
• Log P: 1.0144311
• Molar Refractivity: 85.3279 cm^3
• Polarizability: 32.095806 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.32
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4