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

• ChemBase ID: 366055
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)C2
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)NC(=O)C)C
• InChI: InChI=1S/C17H26N4O4/c1-11(2)8-15(18-12(3)22)17(25)20-6-7-21-14(10-20)9-13(19-21)4-5-16(23)24/h9,11,15H,4-8,10H2,1-3H3,(H,18,22)(H,23,24)/t15-/m0/s1
• InChIKey: OEYGJQLXLQJKJW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2S)-2-acetamido-4-methylpentanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(2S)-2-acetamido-4-methylpentanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-[5-(N-acetyl-L-leucyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.845349
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6710225
• LogD (pH = 7.4): -3.2513871
• Log P: -0.008302766
• Molar Refractivity: 102.1396 cm^3
• Polarizability: 35.200283 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.04
• LOG S: -3.03
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7