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

• ChemBase ID: 858144
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(N2Cc3c(C2)cnn3CCO)nc2c(o1)cccc2
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H14N4O2/c19-6-5-18-12-9-17(8-10(12)7-15-18)14-16-11-3-1-2-4-13(11)20-14/h1-4,7,19H,5-6,8-9H2
• InChIKey: GOVUBJJMEVIABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3947935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2455649
• LogD (pH = 7.4): 1.2456182
• Log P: 1.2456188
• Molar Refractivity: 84.8654 cm^3
• Polarizability: 28.533045 Å^3
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -1.86
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 3