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

• ChemBase ID: 847286
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O/c18-15-3-1-12(2-4-15)17-14(7-19-21-17)10-22-9-13-8-20-23(5-6-24)16(13)11-22/h1-4,7-8,24H,5-6,9-11H2,(H,19,21)
• InChIKey: WPFBSWRLZSIXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9348981
• LogD (pH = 7.4): 1.5123786
• Log P: 1.5280638
• Molar Refractivity: 101.5091 cm^3
• Polarizability: 34.671078 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -2.0
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5