1-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(3-methylphenyl)ethan-1-one

• ChemBase ID: 664609
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCN(C(=O)Cc1cc(ccc1)C)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)Cc1cccc(c1)C)Cc1cocc1
• InChI: InChI=1S/C22H26N4O2/c1-17-4-3-5-18(10-17)11-22(27)25-7-8-26-21(15-25)12-20(23-26)14-24(2)13-19-6-9-28-16-19/h3-6,9-10,12,16H,7-8,11,13-15H2,1-2H3
• InChIKey: QAFQHEQIKLVFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(3-methylphenyl)ethanone
• Synonyms: (3-furylmethyl)methyl({5-[(3-methylphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6050568
• LogD (pH = 7.4): 2.5120726
• Log P: 2.5532217
• Molar Refractivity: 120.5934 cm^3
• Polarizability: 41.6792 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6