ethyl 5-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 319185
• Molecular Formular: C19H23F2N3O4
• Molecular Mass: 395.4004264
• Monoisotopic Mass: 395.16566267
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(OC(F)F)cc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)OC(F)F)C(=O)OCC
• InChI: InChI=1S/C19H23F2N3O4/c1-2-27-18(26)17-15-12-23(8-7-16(15)24(22-17)9-10-25)11-13-3-5-14(6-4-13)28-19(20)21/h3-6,19,25H,2,7-12H2,1H3
• InChIKey: KBAZZDQDRQRDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[4-(difluoromethoxy)benzyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6285852
• LogD (pH = 7.4): 2.3955321
• Log P: 2.423284
• Molar Refractivity: 110.5805 cm^3
• Polarizability: 37.384483 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.48
• LOG S: -4.0
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6