5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 381902
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(nn2c(c1)CN(CC2)C/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c20-16(21)15-11-14-12-18(9-10-19(14)17-15)8-4-7-13-5-2-1-3-6-13/h1-7,11H,8-10,12H2,(H,20,21)/b7-4+
• InChIKey: PJIVBXPHLCXLJR-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[(2E)-3-phenylprop-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-[(2E)-3-phenylprop-2-en-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1292076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24828231
• LogD (pH = 7.4): -0.5790145
• Log P: -0.24606144
• Molar Refractivity: 93.228 cm^3
• Polarizability: 30.66384 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.72
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4