4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 655460
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(nn2c(c1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C7H9N3O2/c11-7(12)6-3-5-4-8-1-2-10(5)9-6/h3,8H,1-2,4H2,(H,11,12)
• InChIKey: BOPOKWDSMFKQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0308735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.719872
• LogD (pH = 7.4): -2.8981104
• Log P: -2.7204614
• Molar Refractivity: 53.0021 cm^3
• Polarizability: 15.794962 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.21
• LOG S: 0.61
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1