2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-phenylcycloprop-2-ene-1-carboxamide

• ChemBase ID: 762422
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C1(=C(C1C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)C)c1ccccc1
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1C(=C1C)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)13-25-9-10-26-19(14-25)11-18(24-26)12-23-22(27)21-16(3)20(21)17-7-5-4-6-8-17/h4-8,11,15,21H,9-10,12-14H2,1-3H3,(H,23,27)
• InChIKey: UPMBXUYERPIZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-phenylcycloprop-2-ene-1-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-phenylcycloprop-2-ene-1-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0307782
• LogD (pH = 7.4): 1.799073
• Log P: 2.5385034
• Molar Refractivity: 119.7266 cm^3
• Polarizability: 41.699398 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.64
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6