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

• ChemBase ID: 474952
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CSC(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CSC(C)C
• InChI: InChI=1S/C14H21N3O3S/c1-10(2)21-9-13(18)16-5-6-17-12(8-16)7-11(15-17)3-4-14(19)20/h7,10H,3-6,8-9H2,1-2H3,(H,19,20)
• InChIKey: HMGCJAVNPDYGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(propan-2-ylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(isopropylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(isopropylthio)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): -1.2092117
• LogD (pH = 7.4): -2.7895746
• Log P: 0.45350775
• Molar Refractivity: 92.9146 cm^3
• Polarizability: 31.501415 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: 0.46
• LOG S: -1.86
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6