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

• ChemBase ID: 660425
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1(c2n(CC(=O)N)ccn2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1CC(=O)N)C
• InChI: InChI=1S/C12H17N5O/c1-8(2)5-9-6-10(16-15-9)12-14-3-4-17(12)7-11(13)18/h3-4,6,8H,5,7H2,1-2H3,(H2,13,18)(H,15,16)
• InChIKey: OKTOXUZLMFYDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-[2-(5-isobutyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8216004
• LogD (pH = 7.4): 0.916581
• Log P: 0.9179686
• Molar Refractivity: 79.0566 cm^3
• Polarizability: 26.40945 Å^3
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.04
• LOG S: -2.28
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 5