2-[5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 607042
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12c(CN(C(=O)C3Cc4c(OC3)c(OC)ccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21N3O4/c1-24-16-4-2-3-12-7-13(11-25-17(12)16)18(23)20-9-14-8-19-21(5-6-22)15(14)10-20/h2-4,8,13,22H,5-7,9-11H2,1H3
• InChIKey: VJDHRYYVSYKRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2948305
• LogD (pH = 7.4): 0.2948809
• Log P: 0.29488152
• Molar Refractivity: 102.8369 cm^3
• Polarizability: 34.985477 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.22
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4