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

• ChemBase ID: 391879
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c12c(CN(C(=O)c3sc(cc3)C3OCCC3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H19N3O3S/c20-6-5-19-12-10-18(9-11(12)8-17-19)16(21)15-4-3-14(23-15)13-2-1-7-22-13/h3-4,8,13,20H,1-2,5-7,9-10H2
• InChIKey: SDYDRPPTNFZPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7913089
• LogD (pH = 7.4): 0.79135925
• Log P: 0.7913599
• Molar Refractivity: 98.6225 cm^3
• Polarizability: 32.81734 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -2.45
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4