2-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 482111
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(CN(C(=O)c3cc4c(OCCO4)cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O4/c20-4-3-19-13-10-18(9-12(13)8-17-19)16(21)11-1-2-14-15(7-11)23-6-5-22-14/h1-2,7-8,20H,3-6,9-10H2
• InChIKey: FGDFOBCWZJKVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08222072
• LogD (pH = 7.4): -0.08217029
• Log P: -0.082169645
• Molar Refractivity: 94.1276 cm^3
• Polarizability: 31.11433 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -2.87
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3