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

• ChemBase ID: 750029
• Molecular Formular: C18H17FN4OS
• Molecular Mass: 356.4171832
• Monoisotopic Mass: 356.1107104
• SMILES: c12c(CN(C(=O)Cc3nc(sc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H17FN4OS/c1-12-21-16(11-25-12)6-18(24)22-9-14-7-20-23(17(14)10-22)8-13-2-4-15(19)5-3-13/h2-5,7,11H,6,8-10H2,1H3
• InChIKey: GNAKPHKUTNBIFK-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-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(4-fluorobenzyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1084425
• LogD (pH = 7.4): 2.1098304
• Log P: 2.109848
• Molar Refractivity: 105.0354 cm^3
• Polarizability: 35.17407 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -3.0
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4