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

• ChemBase ID: 753514
• Molecular Formular: C18H20FN7O
• Molecular Mass: 369.3961032
• Monoisotopic Mass: 369.17133652
• SMILES: c12c(CN(C(=O)Nc3nnn(c3)C(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C18H20FN7O/c1-12(2)25-11-17(22-23-25)21-18(27)24-9-14-7-20-26(16(14)10-24)8-13-3-5-15(19)6-4-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,27)
• InChIKey: JYRFBIQOUDNWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-(1-isopropyl-1,2,3-triazol-4-yl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8478565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4302738
• LogD (pH = 7.4): 2.4301765
• Log P: 2.430324
• Molar Refractivity: 122.9095 cm^3
• Polarizability: 36.327072 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.41
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4