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

• ChemBase ID: 731387
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c(n(nc1)CCO)CN(C2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: OCCn1ncc2c1CN(C2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c22-7-6-21-17-13-20(12-16(17)10-19-21)11-14-5-8-23-18-4-2-1-3-15(18)9-14/h1-4,10,14,22H,5-9,11-13H2
• InChIKey: NBYAIFRBLLULST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-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-benzoxepin-4-ylmethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1909835
• LogD (pH = 7.4): 1.3010137
• Log P: 1.5151007
• Molar Refractivity: 101.4003 cm^3
• Polarizability: 34.504208 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -1.82
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4