1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 416811
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(CN(C2)C(=O)CN2Cc3c(OCC2)cccc3)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O3/c23-7-5-22-16-12-21(11-15(16)9-19-22)18(24)13-20-6-8-25-17-4-2-1-3-14(17)10-20/h1-4,9,23H,5-8,10-13H2
• InChIKey: SRGZQKNSECFSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
• Synonyms: 2-[5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-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): -1.0462577
• LogD (pH = 7.4): -0.1976759
• Log P: -0.16270122
• Molar Refractivity: 105.0355 cm^3
• Polarizability: 35.807842 Å^3
• Polar Surface Area: 70.83 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: 0.37
• LOG S: -2.01
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4