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

• ChemBase ID: 353580
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c12c(CN(C2)C(=O)C2CCN(Cc3occc3)CC2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H24N4O3/c23-8-7-22-17-13-21(11-15(17)10-19-22)18(24)14-3-5-20(6-4-14)12-16-2-1-9-25-16/h1-2,9-10,14,23H,3-8,11-13H2
• InChIKey: OCWCRJKHVPXCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8473716
• LogD (pH = 7.4): -1.0735456
• Log P: -0.17813103
• Molar Refractivity: 105.2295 cm^3
• Polarizability: 35.694138 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.7
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 5