1-ethyl-4-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 344582
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: c12c(NC(=O)CC1c1oc(Sc3ncn[nH]3)cc1)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C14H14N6O2S/c1-2-20-13-9(6-17-20)8(5-11(21)18-13)10-3-4-12(22-10)23-14-15-7-16-19-14/h3-4,6-8H,2,5H2,1H3,(H,18,21)(H,15,16,19)
• InChIKey: BRUTWUHUXCSXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-ethyl-4-[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-ethyl-4-[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9399724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3584901
• LogD (pH = 7.4): 0.81393594
• Log P: 1.3736486
• Molar Refractivity: 98.4749 cm^3
• Polarizability: 31.875753 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -2.77
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 4