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

• ChemBase ID: 538619
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: c1(nn2c(c1)CNCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)Nc1ccccc1
• InChI: InChI=1S/C13H14N4O/c18-13(15-10-4-2-1-3-5-10)12-8-11-9-14-6-7-17(11)16-12/h1-5,8,14H,6-7,9H2,(H,15,18)
• InChIKey: RQGAFOVXFGCDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51991594
• LogD (pH = 7.4): 0.9695793
• Log P: 1.185666
• Molar Refractivity: 81.2794 cm^3
• Polarizability: 25.995985 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.49
• LOG S: -1.86
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2