ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 363207
• Molecular Formular: C17H18F3N3O3S
• Molecular Mass: 401.4033296
• Monoisotopic Mass: 401.10209711
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscc1)CCC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3S/c1-2-26-16(25)14-12-9-22(15(24)11-4-8-27-10-11)6-3-13(12)23(21-14)7-5-17(18,19)20/h4,8,10H,2-3,5-7,9H2,1H3
• InChIKey: KQYPCUNXZVJBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-(3-thienylcarbonyl)-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1342638
• LogD (pH = 7.4): 2.134264
• Log P: 2.134264
• Molar Refractivity: 105.1529 cm^3
• Polarizability: 34.28214 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -5.62
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4