N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 737296
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n12c(cc(n1)CNC(=O)CCCc1c[nH]nc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)12-23-6-7-24-17(13-23)8-16(22-24)11-19-18(25)5-3-4-15-9-20-21-10-15/h8-10,14H,3-7,11-13H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: KGMHVSPSGGXYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.279192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.118839
• LogD (pH = 7.4): 0.6495979
• Log P: 1.3890301
• Molar Refractivity: 110.1631 cm^3
• Polarizability: 37.559746 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.05
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 8