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

• ChemBase ID: 788459
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C14H16N6O2/c1-9-4-15-13-12(6-17-20(13)7-9)14(21)16-5-10-3-11(8-22-2)19-18-10/h3-4,6-7H,5,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: BMWOHYSIIMMVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14657547
• LogD (pH = 7.4): 0.14659674
• Log P: 0.14661723
• Molar Refractivity: 92.0123 cm^3
• Polarizability: 29.67432 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -1.8
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5