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

• ChemBase ID: 701053
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: c12c(CN(C(=O)C(c3ccccc3)(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C22H22FN3O/c1-22(2,18-6-4-3-5-7-18)21(27)25-14-17-12-24-26(20(17)15-25)13-16-8-10-19(23)11-9-16/h3-12H,13-15H2,1-2H3
• InChIKey: JCQIEEROPVNDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0410924
• LogD (pH = 7.4): 4.04114
• Log P: 4.041141
• Molar Refractivity: 114.8338 cm^3
• Polarizability: 39.252563 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.23
• LOG S: -4.61
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4