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

• ChemBase ID: 828451
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)NCc1occc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)NCc1ccco1
• InChI: InChI=1S/C15H18N4O4/c20-14(21)4-3-11-8-12-10-18(5-6-19(12)17-11)15(22)16-9-13-2-1-7-23-13/h1-2,7-8H,3-6,9-10H2,(H,16,22)(H,20,21)
• InChIKey: STCVAAKZJVQFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(furan-2-ylmethyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(furan-2-ylmethyl)carbamoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-(5-{[(2-furylmethyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8566053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.70278
• LogD (pH = 7.4): -3.288596
• Log P: -0.051043633
• Molar Refractivity: 91.7455 cm^3
• Polarizability: 30.575054 Å^3
• Polar Surface Area: 100.6 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: -0.43
• LOG S: -2.46
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 5