N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase ID: 495087
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: c12c(c(C(=O)NC3CS(=O)(=O)C=C3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)NC2C=CS(=O)(=O)C2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C14H16N4O3S/c1-8-6-11(12-9(2)17-18(3)13(12)15-8)14(19)16-10-4-5-22(20,21)7-10/h4-6,10H,7H2,1-3H3,(H,16,19)
• InChIKey: SQSBNAQKRZGFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.662411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9970496
• LogD (pH = 7.4): -0.99692315
• Log P: -0.99692154
• Molar Refractivity: 92.704 cm^3
• Polarizability: 31.838806 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.48
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 2