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

• ChemBase ID: 521561
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1sc(cc1)C1OCCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C17H23N3O2S/c21-7-6-20-15-12-19(10-13(15)9-18-20)11-14-4-5-17(23-14)16-3-1-2-8-22-16/h4-5,9,16,21H,1-3,6-8,10-12H2
• InChIKey: DBXBCLXAQCMROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4017245
• LogD (pH = 7.4): 1.8685089
• Log P: 1.8793329
• Molar Refractivity: 102.8944 cm^3
• Polarizability: 35.10487 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -0.96
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5