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

• ChemBase ID: 318253
• Molecular Formular: C19H28N4O5
• Molecular Mass: 392.44942
• Monoisotopic Mass: 392.20597002
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1CCN(C(=O)COCC)CC1)C2
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H28N4O5/c1-2-28-13-17(24)21-7-5-14(6-8-21)19(27)22-9-10-23-16(12-22)11-15(20-23)3-4-18(25)26/h11,14H,2-10,12-13H2,1H3,(H,25,26)
• InChIKey: NINSVOMJTJVCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453615
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4924066
• LogD (pH = 7.4): -4.0727696
• Log P: -0.82968736
• Molar Refractivity: 112.3681 cm^3
• Polarizability: 38.881443 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.74
• LOG S: -2.74
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7