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

• ChemBase ID: 477940
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1nc(ccc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C16H18N4O3/c1-11-3-2-4-14(17-11)16(23)19-7-8-20-13(10-19)9-12(18-20)5-6-15(21)22/h2-4,9H,5-8,10H2,1H3,(H,21,22)
• InChIKey: HEHPNCVPPMGBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7549968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3303686
• LogD (pH = 7.4): -2.8601239
• Log P: 0.31039646
• Molar Refractivity: 93.9017 cm^3
• Polarizability: 31.327312 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -2.09
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4