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

• ChemBase ID: 521676
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N4O3/c1-11-15-4-3-14(24-2)8-16(15)25-17(11)18(23)20-9-12-7-13-10-19-5-6-22(13)21-12/h3-4,7-8,19H,5-6,9-10H2,1-2H3,(H,20,23)
• InChIKey: ZSKYMKGGLZRPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0718561
• LogD (pH = 7.4): 0.59646684
• Log P: 1.0230669
• Molar Refractivity: 104.4064 cm^3
• Polarizability: 36.30947 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.71
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 4