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

• ChemBase ID: 686951
• Molecular Formular: C18H19F3N4O3
• Molecular Mass: 396.3636696
• Monoisotopic Mass: 396.14092515
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccncc1)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccncc1)CCC(F)(F)F
• InChI: InChI=1S/C18H19F3N4O3/c1-2-28-17(27)15-13-11-24(16(26)12-3-7-22-8-4-12)9-5-14(13)25(23-15)10-6-18(19,20)21/h3-4,7-8H,2,5-6,9-11H2,1H3
• InChIKey: JOMJSZKAYKHFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1601702
• LogD (pH = 7.4): 1.1629604
• Log P: 1.162996
• Molar Refractivity: 105.8902 cm^3
• Polarizability: 34.639748 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.22
• LOG S: -4.77
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4