5-[1-(4-methylpiperazin-1-yl)propan-2-yl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 637817
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(nn2c(c1)CN(C(CN1CCN(CC1)C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CN1CCN(CC1)CC(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C21H30N6O/c1-17(15-25-10-8-24(2)9-11-25)26-12-13-27-19(16-26)14-20(23-27)21(28)22-18-6-4-3-5-7-18/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,22,28)
• InChIKey: DULZBQJYGOBECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-methylpiperazin-1-yl)propan-2-yl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[1-(4-methylpiperazin-1-yl)propan-2-yl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[1-methyl-2-(4-methylpiperazin-1-yl)ethyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.550956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4009539
• LogD (pH = 7.4): 0.6013098
• Log P: 1.8510531
• Molar Refractivity: 125.0621 cm^3
• Polarizability: 43.054287 Å^3
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -2.57
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 5