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

• ChemBase ID: 770924
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O2/c18-13-4-2-1-3-12(13)14-7-15(21-20-14)17(25)22-9-11-8-19-23(5-6-24)16(11)10-22/h1-4,7-8,24H,5-6,9-10H2,(H,20,21)
• InChIKey: HDIJHXHPFONKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.035949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8044794
• LogD (pH = 7.4): 0.7949773
• Log P: 0.80466056
• Molar Refractivity: 101.7157 cm^3
• Polarizability: 34.19822 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -2.54
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4