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

• ChemBase ID: 772449
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(nn2c(c1)CN(C/C(=C/c1ccccc1)/C)CC2)C(=O)O
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H19N3O2/c1-13(9-14-5-3-2-4-6-14)11-19-7-8-20-15(12-19)10-16(18-20)17(21)22/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,22)/b13-9+
• InChIKey: IXMYBBLBUSYRPN-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.130916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.002542361
• LogD (pH = 7.4): -0.36122394
• Log P: 5.5648095E-4
• Molar Refractivity: 97.51 cm^3
• Polarizability: 32.504517 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: 0.74
• LOG S: -2.0
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4