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

• ChemBase ID: 841656
• Molecular Formular: C18H27N5O5
• Molecular Mass: 393.43748
• Monoisotopic Mass: 393.20121899
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C18H27N5O5/c1-20-5-7-22(16(24)12-28-2)15(11-20)18(27)21-6-8-23-14(10-21)9-13(19-23)3-4-17(25)26/h9,15H,3-8,10-12H2,1-2H3,(H,25,26)
• InChIKey: KGSOLFPBLHRDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5485983
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.379641
• LogD (pH = 7.4): -4.8345428
• Log P: -4.378372
• Molar Refractivity: 111.1176 cm^3
• Polarizability: 38.58425 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.44
• LOG S: -2.15
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6