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

• ChemBase ID: 594921
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(n3ncnc3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C18H18N6O3/c25-17(26)6-5-13-9-14-10-22(7-8-23(14)21-13)18(27)15-3-1-2-4-16(15)24-12-19-11-20-24/h1-4,9,11-12H,5-8,10H2,(H,25,26)
• InChIKey: XICKBHTZPXKHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8066556
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1778958
• LogD (pH = 7.4): -2.7362726
• Log P: 0.41725597
• Molar Refractivity: 109.3749 cm^3
• Polarizability: 36.64598 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.3
• LOG S: -2.07
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5