N-ethyl-6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N-methylpyridine-3-carboxamide

• ChemBase ID: 401069
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c12c(CN(C2)c2ncc(C(=O)N(CC)C)cc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1Cc2c(C1)cnn2Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H22FN5O/c1-3-25(2)21(28)16-6-9-20(23-10-16)26-13-17-11-24-27(19(17)14-26)12-15-4-7-18(22)8-5-15/h4-11H,3,12-14H2,1-2H3
• InChIKey: XBJGCAASJXQDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N-methylpyridine-3-carboxamide
• Synonyms: N-ethyl-6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.733928
• LogD (pH = 7.4): 2.802656
• Log P: 2.8036118
• Molar Refractivity: 119.0407 cm^3
• Polarizability: 39.302776 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.32
• LOG S: -3.09
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5