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

• ChemBase ID: 829548
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCc1cnccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c22-16(5-3-13-2-1-7-18-11-13)20-8-9-21-15(12-20)10-14(19-21)4-6-17(23)24/h1-2,7,10-11H,3-6,8-9,12H2,(H,23,24)
• InChIKey: QLNAHDQEVAXAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.811315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1834856
• LogD (pH = 7.4): -2.774657
• Log P: -0.61370367
• Molar Refractivity: 98.3346 cm^3
• Polarizability: 33.433796 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -1.28
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6