N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 697287
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H16N6O/c1-13-8-20-17-15(10-22-24(17)11-13)18(25)21-9-14-4-2-3-5-16(14)23-7-6-19-12-23/h2-8,10-12H,9H2,1H3,(H,21,25)
• InChIKey: HQGOPNPCENLPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)phenyl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)benzyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.791483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.253529
• LogD (pH = 7.4): 1.6959732
• Log P: 1.728348
• Molar Refractivity: 115.3509 cm^3
• Polarizability: 35.510777 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.65
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4