ethyl 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 344427
• Molecular Formular: C19H24F3N5O3
• Molecular Mass: 427.4207696
• Monoisotopic Mass: 427.18312431
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(cc1C)C)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc(cc1C)C)CCC(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c1-4-30-18(29)17-14-10-25(16(28)11-27-13(3)9-12(2)23-27)7-5-15(14)26(24-17)8-6-19(20,21)22/h9H,4-8,10-11H2,1-3H3
• InChIKey: NDCQOXSHIWMAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 1.0488195
• LogD (pH = 7.4): 1.0513052
• Log P: 1.0513369
• Molar Refractivity: 125.5201 cm^3
• Polarizability: 37.935753 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.15
• LOG S: -5.94
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 5