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

• ChemBase ID: 545453
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C15H21N3O2/c1-2-3-13-4-5-14(20-13)10-17-9-12-8-16-18(6-7-19)15(12)11-17/h4-5,8,19H,2-3,6-7,9-11H2,1H3
• InChIKey: OHYFGSAGRCUYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87025124
• LogD (pH = 7.4): 1.2666607
• Log P: 1.2750012
• Molar Refractivity: 89.5067 cm^3
• Polarizability: 29.583395 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -0.95
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 6