3-ethyl-N-(2-fluoro-5-methanesulfonamidophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase ID: 653472
• Molecular Formular: C16H20FN5O3S
• Molecular Mass: 381.4251032
• Monoisotopic Mass: 381.12708875
• SMILES: c12c([nH]nc2CC)CCN(C(=O)Nc2cc(NS(=O)(=O)C)ccc2F)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN5O3S/c1-3-13-11-9-22(7-6-14(11)20-19-13)16(23)18-15-8-10(4-5-12(15)17)21-26(2,24)25/h4-5,8,21H,3,6-7,9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: QBYAMSSFOQSMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-(2-fluoro-5-methanesulfonamidophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-(2-fluoro-5-methanesulfonamidophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• Synonyms: 3-ethyl-N-{2-fluoro-5-[(methylsulfonyl)amino]phenyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.680603
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4317072
• LogD (pH = 7.4): 0.43033308
• Log P: 0.4323552
• Molar Refractivity: 97.1066 cm^3
• Polarizability: 36.255653 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.2
• LOG S: -3.01
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3