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

• ChemBase ID: 364064
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(nn2c(c1)CN(C(=O)C(N)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C(N)C
• InChI: InChI=1S/C16H19N5O2/c1-11(17)16(23)20-7-8-21-13(10-20)9-14(19-21)15(22)18-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10,17H2,1H3,(H,18,22)
• InChIKey: QFIDEUOJLYVKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2096505
• LogD (pH = 7.4): -0.57995677
• Log P: 0.44024268
• Molar Refractivity: 98.6989 cm^3
• Polarizability: 32.82436 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.87
• LOG S: -2.05
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3