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

• ChemBase ID: 716659
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: c12c(CN(C(=O)c3cc4c(OCO4)cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N3O4/c19-4-3-18-12-8-17(7-11(12)6-16-18)15(20)10-1-2-13-14(5-10)22-9-21-13/h1-2,5-6,19H,3-4,7-9H2
• InChIKey: KNRZYKCKBPUIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2H-1,3-benzodioxole-5-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2H-1,3-benzodioxole-5-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(1,3-benzodioxol-5-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): 0.027880233
• LogD (pH = 7.4): 0.02793065
• Log P: 0.027931297
• Molar Refractivity: 88.9371 cm^3
• Polarizability: 29.283854 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: -1.44
• LOG S: -1.48
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3