2-[4-(ethanesulfonyl)morpholin-3-yl]-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 575928
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: S(=O)(=O)(N1C(CC(=O)N2Cc3c(n[nH]c3)CC2)COCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCOCC1CC(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C14H22N4O4S/c1-2-23(20,21)18-5-6-22-10-12(18)7-14(19)17-4-3-13-11(9-17)8-15-16-13/h8,12H,2-7,9-10H2,1H3,(H,15,16)
• InChIKey: JKJDOTXDUMZZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethanesulfonyl)morpholin-3-yl]-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-[4-(ethanesulfonyl)morpholin-3-yl]-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• Synonyms: 5-{[4-(ethylsulfonyl)-3-morpholinyl]acetyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2839134
• LogD (pH = 7.4): -1.28386
• Log P: -1.283859
• Molar Refractivity: 84.9088 cm^3
• Polarizability: 33.272167 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.59
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 3