3-{5-[1-(pentan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]furan-2-yl}benzene-1-sulfonamide

• ChemBase ID: 461560
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: c12nc([nH]c1cnn2C(CCC)C)c1oc(cc1)c1cc(S(=O)(=O)N)ccc1
• Canonical SMILES: CCCC(n1ncc2c1nc([nH]2)c1ccc(o1)c1cccc(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H21N5O3S/c1-3-5-12(2)24-19-15(11-21-24)22-18(23-19)17-9-8-16(27-17)13-6-4-7-14(10-13)28(20,25)26/h4,6-12H,3,5H2,1-2H3,(H,22,23)(H2,20,25,26)
• InChIKey: ZKBPDVLYZWEBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(pentan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]furan-2-yl}benzene-1-sulfonamide
• IUPAC Traditional name: 3-{5-[1-(pentan-2-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]furan-2-yl}benzenesulfonamide
• Synonyms: 3-{5-[1-(1-methylbutyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-2-furyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9515657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6939108
• LogD (pH = 7.4): 2.6040835
• Log P: 2.6971252
• Molar Refractivity: 127.0305 cm^3
• Polarizability: 43.28278 Å^3
• Polar Surface Area: 119.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.06
• LOG S: -5.58
• Polar Surface Area: 119.8 Å^2
• Rotatable Bonds: 6