3-(2-ethyl-1H-imidazol-1-yl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one

• ChemBase ID: 695847
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c12c(CN(C2)C(=O)CCn2c(ncc2)CC)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-19-22-8-10-24(19)9-7-20(27)25-13-16-11-23-26(18(16)14-25)12-15-3-5-17(21)6-4-15/h3-6,8,10-11H,2,7,9,12-14H2,1H3
• InChIKey: OEQQPTVJWZERQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
• Synonyms: 5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9541913
• LogD (pH = 7.4): 1.7512541
• Log P: 1.9481946
• Molar Refractivity: 112.1538 cm^3
• Polarizability: 37.86347 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.28
• LOG S: -2.97
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6