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

• ChemBase ID: 317193
• Molecular Formular: C14H18F2N4O3
• Molecular Mass: 328.3145264
• Monoisotopic Mass: 328.1346969
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)[C@@H]1CC(CN1)(F)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C14H18F2N4O3/c15-14(16)6-11(17-8-14)13(23)19-3-4-20-10(7-19)5-9(18-20)1-2-12(21)22/h5,11,17H,1-4,6-8H2,(H,21,22)/t11-/m0/s1
• InChIKey: RJAIOTJQXJUSRJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-[5-(4,4-difluoro-L-prolyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.844256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4901924
• LogD (pH = 7.4): -3.2762673
• Log P: -2.4783294
• Molar Refractivity: 86.199 cm^3
• Polarizability: 28.884727 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.25
• LOG S: -1.84
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4