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

• ChemBase ID: 699332
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H26N4O4/c23-16(19-13-3-1-2-4-13)6-7-17(24)21-9-10-22-15(12-21)11-14(20-22)5-8-18(25)26/h11,13H,1-10,12H2,(H,19,23)(H,25,26)
• InChIKey: WLMYWMNQBRFKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.792315
• LogD (pH = 7.4): -3.372678
• Log P: -0.12959586
• Molar Refractivity: 105.194 cm^3
• Polarizability: 36.316563 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.66
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7