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

• ChemBase ID: 475746
• Molecular Formular: C17H15FN6O
• Molecular Mass: 338.3390032
• Monoisotopic Mass: 338.12913735
• SMILES: c12c(CN(C2)c2nc(C(=O)N)cnc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H15FN6O/c18-13-3-1-11(2-4-13)8-24-15-10-23(9-12(15)5-21-24)16-7-20-6-14(22-16)17(19)25/h1-7H,8-10H2,(H2,19,25)
• InChIKey: WGVWZNIJVPSHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrazine-2-carboxamide
• IUPAC Traditional name: 6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrazine-2-carboxamide
• Synonyms: 6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1675804
• LogD (pH = 7.4): 1.1676296
• Log P: 1.1676296
• Molar Refractivity: 101.9698 cm^3
• Polarizability: 32.951427 Å^3
• Polar Surface Area: 89.93 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: 1.38
• LOG S: -2.85
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4