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

• ChemBase ID: 790556
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC(=O)NCC1OCCC1)CC2
• Canonical SMILES: O=C(CN1CCn2c(C1)cc(n2)CCC(=O)O)NCC1CCCO1
• InChI: InChI=1S/C16H24N4O4/c21-15(17-9-14-2-1-7-24-14)11-19-5-6-20-13(10-19)8-12(18-20)3-4-16(22)23/h8,14H,1-7,9-11H2,(H,17,21)(H,22,23)
• InChIKey: LCLGBJLWTIYMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(oxolan-2-ylmethyl)carbamoyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-{[(oxolan-2-ylmethyl)carbamoyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• Synonyms: 3-(5-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7893522
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.409851
• LogD (pH = 7.4): -3.8875508
• Log P: -1.9930443
• Molar Refractivity: 97.9556 cm^3
• Polarizability: 33.563828 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.98
• LOG S: -2.13
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7