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

• ChemBase ID: 319549
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C14H15N3O2/c18-14(19)13-8-12-10-16(6-7-17(12)15-13)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,18,19)
• InChIKey: QZNJPIFPOLPHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1250489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8565051
• LogD (pH = 7.4): -1.2072635
• Log P: -0.8536266
• Molar Refractivity: 82.9094 cm^3
• Polarizability: 27.153172 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -1.66
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3