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

• ChemBase ID: 488304
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C17H23N3OS/c21-8-7-20-16-12-19(10-14(16)9-18-20)11-15-5-6-17(22-15)13-3-1-2-4-13/h5-6,9,13,21H,1-4,7-8,10-12H2
• InChIKey: QXUGMZAHOJVNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(5-cyclopentylthiophen-2-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(5-cyclopentylthiophen-2-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[(5-cyclopentyl-2-thienyl)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): 2.012003
• LogD (pH = 7.4): 2.7391157
• Log P: 2.7638435
• Molar Refractivity: 101.1827 cm^3
• Polarizability: 34.31825 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -2.06
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5