1-{5-[(2,6-difluorophenyl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine

• ChemBase ID: 588072
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24F2N4O/c1-2-26-18-8-11-24(12-14-16(21)6-5-7-17(14)22)13-15(18)19(23-26)20(27)25-9-3-4-10-25/h5-7H,2-4,8-13H2,1H3
• InChIKey: FPBZGQKVEJAKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2,6-difluorophenyl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-{5-[(2,6-difluorophenyl)methyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• Synonyms: 5-(2,6-difluorobenzyl)-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.34
• LOG S: -3.94
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.121852
• LogD (pH = 7.4): 2.5215678
• Log P: 2.530016
• Molar Refractivity: 112.6364 cm^3
• Polarizability: 37.272293 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0