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

• ChemBase ID: 844351
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12c(CN(C(=O)C3Cc4c(OCC3)cccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O3/c22-7-6-21-16-12-20(11-15(16)10-19-21)18(23)14-5-8-24-17-4-2-1-3-13(17)9-14/h1-4,10,14,22H,5-9,11-12H2
• InChIKey: GDXBLSJPQXJCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74116284
• LogD (pH = 7.4): 0.7412134
• Log P: 0.741214
• Molar Refractivity: 101.1287 cm^3
• Polarizability: 34.280666 Å^3
• Polar Surface Area: 67.59 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: -2.28
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3