5-(2H-1,3-benzodioxole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase ID: 679916
• Molecular Formular: C20H16FN3O3
• Molecular Mass: 365.3577432
• Monoisotopic Mass: 365.11756961
• SMILES: c12c(CN(C(=O)c3cc4c(OCO4)cc3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16FN3O3/c21-16-4-1-13(2-5-16)9-24-17-11-23(10-15(17)8-22-24)20(25)14-3-6-18-19(7-14)27-12-26-18/h1-8H,9-12H2
• InChIKey: MNVFRBJFRRTKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC Traditional name: 5-(2H-1,3-benzodioxole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• Synonyms: 5-(1,3-benzodioxol-5-ylcarbonyl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.58516
• LogD (pH = 7.4): 2.5852077
• Log P: 2.5852084
• Molar Refractivity: 107.4738 cm^3
• Polarizability: 36.04246 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -2.63
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3