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

• ChemBase ID: 666211
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(nn2c(c1)CN(C(Cc1cc(c(cc1)OC)OC)C)CC2)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)CC(N1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C18H23N3O4/c1-12(8-13-4-5-16(24-2)17(9-13)25-3)20-6-7-21-14(11-20)10-15(19-21)18(22)23/h4-5,9-10,12H,6-8,11H2,1-3H3,(H,22,23)
• InChIKey: QPUUVWWLKLRBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1331525
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47243562
• LogD (pH = 7.4): -0.7458632
• Log P: -0.47176185
• Molar Refractivity: 105.0096 cm^3
• Polarizability: 35.822594 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -1.74
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6