3-{5-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 707644
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H19N5O4/c22-14-4-1-11(17-18-14)2-5-15(23)20-7-8-21-13(10-20)9-12(19-21)3-6-16(24)25/h1,4,9H,2-3,5-8,10H2,(H,18,22)(H,24,25)
• InChIKey: RJWVPFQLIYTPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.8556 cm^3
• Polarizability: 33.165913 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8453548
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6373053
• LogD (pH = 7.4): -4.2179685
• Log P: -0.9745831

供应商提供(Chembridge)

• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: -1.79
• LOG S: -1.5