5-methyl-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-3-carboxamide

• ChemBase ID: 381226
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N4O2/c1-13-9-17(18(25-13)14-5-3-2-4-6-14)19(24)21-11-15-10-16-12-20-7-8-23(16)22-15/h2-6,9-10,20H,7-8,11-12H2,1H3,(H,21,24)
• InChIKey: AQQWXBGRURUHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-3-carboxamide
• IUPAC Traditional name: 5-methyl-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-3-carboxamide
• Synonyms: 5-methyl-2-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5996989
• LogD (pH = 7.4): 1.0686246
• Log P: 1.4952255
• Molar Refractivity: 106.8602 cm^3
• Polarizability: 37.22702 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.91
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 4