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

• ChemBase ID: 429028
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(C3CNCC3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C20H24N4O3/c25-19(26)6-5-15-11-16-13-23(9-10-24(16)22-15)20(27)18-4-2-1-3-17(18)14-7-8-21-12-14/h1-4,11,14,21H,5-10,12-13H2,(H,25,26)
• InChIKey: XPEQPCUDUZEGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5267434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6085778
• LogD (pH = 7.4): -1.6051021
• Log P: -1.60499
• Molar Refractivity: 112.5821 cm^3
• Polarizability: 38.49762 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.96
• LOG S: -2.38
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5