1-[(4-fluorophenyl)methyl]-5-[4-(propan-2-yl)benzoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase ID: 769287
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: c12c(CN(C2)C(=O)c2ccc(cc2)C(C)C)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H22FN3O/c1-15(2)17-5-7-18(8-6-17)22(27)25-13-19-11-24-26(21(19)14-25)12-16-3-9-20(23)10-4-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: WUMHQDOLKVABEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-5-[4-(propan-2-yl)benzoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-5-(4-isopropylbenzoyl)-4H,6H-pyrrolo[3,4-c]pyrazole
• Synonyms: 1-(4-fluorobenzyl)-5-(4-isopropylbenzoyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2069354
• LogD (pH = 7.4): 4.2069836
• Log P: 4.206984
• Molar Refractivity: 115.8977 cm^3
• Polarizability: 38.959778 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: 2.83
• LOG S: -4.27
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4