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

• ChemBase ID: 320031
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1oc(cc1)Cn1nccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H19N5O4/c24-17(25)5-2-13-10-14-11-21(8-9-23(14)20-13)18(26)16-4-3-15(27-16)12-22-7-1-6-19-22/h1,3-4,6-7,10H,2,5,8-9,11-12H2,(H,24,25)
• InChIKey: YWVZICPUIXPUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.5387857
• LogD (pH = 7.4): -3.044876
• Log P: 0.12864222
• Molar Refractivity: 117.6235 cm^3
• Polarizability: 35.558006 Å^3
• Polar Surface Area: 106.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.7126732
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.87
• LOG S: -2.46
• Polar Surface Area: 106.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1