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

• ChemBase ID: 656112
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CSc1c(C)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C18H21N3O3S/c1-13-4-2-3-5-16(13)25-12-17(22)20-8-9-21-15(11-20)10-14(19-21)6-7-18(23)24/h2-5,10H,6-9,11-12H2,1H3,(H,23,24)
• InChIKey: XRNWYQZLZRBUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1162668
• LogD (pH = 7.4): -1.4640965
• Log P: 1.7789855
• Molar Refractivity: 108.6152 cm^3
• Polarizability: 37.282253 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.16
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6