1-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(cyclopent-2-en-1-yl)ethan-1-one

• ChemBase ID: 531529
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c12n(nc(c1)CN(Cc1ccccc1)C)CCN(C(=O)CC1C=CCC1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)CC1C=CCC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-24(15-19-9-3-2-4-10-19)16-20-14-21-17-25(11-12-26(21)23-20)22(27)13-18-7-5-6-8-18/h2-5,7,9-10,14,18H,6,8,11-13,15-17H2,1H3
• InChIKey: OCMAYUKBGDMSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(cyclopent-2-en-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{[benzyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(cyclopent-2-en-1-yl)ethanone
• Synonyms: N-benzyl-1-[5-(2-cyclopenten-1-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0000079
• LogD (pH = 7.4): 2.3993638
• Log P: 2.5608282
• Molar Refractivity: 120.6098 cm^3
• Polarizability: 41.70572 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -4.03
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6