2-(furan-2-yl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine

• ChemBase ID: 391690
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12c(c(C(=O)N3C(c4occc4)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2c2ccco2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H20N4O2/c1-11-10-13(16-12(2)20-21(3)17(16)19-11)18(23)22-8-4-6-14(22)15-7-5-9-24-15/h5,7,9-10,14H,4,6,8H2,1-3H3
• InChIKey: GKAPCTBAWGSSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine
• IUPAC Traditional name: 2-(furan-2-yl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine
• Synonyms: 4-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.380663
• LogD (pH = 7.4): 1.3807888
• Log P: 1.3807905
• Molar Refractivity: 101.3543 cm^3
• Polarizability: 34.310787 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.5
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 2