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

• ChemBase ID: 840158
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(c3nc[nH]n3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H18N6O3/c25-16(26)6-5-12-9-13-10-23(7-8-24(13)22-12)18(27)15-4-2-1-3-14(15)17-19-11-20-21-17/h1-4,9,11H,5-8,10H2,(H,25,26)(H,19,20,21)
• InChIKey: MMTRTOUCCFJEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.768937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.75962806
• LogD (pH = 7.4): -2.347931
• Log P: 0.9810433
• Molar Refractivity: 120.1117 cm^3
• Polarizability: 36.65213 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.47
• LOG S: -1.93
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 5