3-{5-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 526667
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CCN1Cc3c(C1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-19(7-8-22-12-15-3-1-2-4-16(15)13-22)23-9-10-24-18(14-23)11-17(21-24)5-6-20(26)27/h1-4,11H,5-10,12-14H2,(H,26,27)
• InChIKey: HLSRZSUCAOJIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.548678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8495206
• LogD (pH = 7.4): -1.9267583
• Log P: -1.8493146
• Molar Refractivity: 112.4642 cm^3
• Polarizability: 38.780964 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.36
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6