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

• ChemBase ID: 773319
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(17-5-3-14(2)24-17)7-8-20-9-10-21-16(12-20)11-15(19-21)4-6-18(22)23/h3,5,11,13H,4,6-10,12H2,1-2H3,(H,22,23)
• InChIKey: DBCIEEIKHVJLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.779153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73818874
• LogD (pH = 7.4): -0.8793569
• Log P: -0.73869175
• Molar Refractivity: 103.0322 cm^3
• Polarizability: 34.94369 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -5.26
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 7