3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole

• ChemBase ID: 123706
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(c2cc3c(OCCCO3)cc2)cc[nH]1
• Canonical SMILES: C1COc2c(OC1)ccc(c2)c1n[nH]cc1
• InChI: InChI=1S/C12H12N2O2/c1-6-15-11-3-2-9(8-12(11)16-7-1)10-4-5-13-14-10/h2-5,8H,1,6-7H2,(H,13,14)
• InChIKey: NDWLRMUFBIDCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole
• Synonyms: 3-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-1H-pyrazole

Database IDs

• PubChem SID: 162218059
• PubChem CID: 45490791

CALCULATED PROPERTIES

• Acid pKa: 14.835296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8834181
• LogD (pH = 7.4): 1.8835955
• Log P: 1.8835977
• Molar Refractivity: 60.3324 cm^3
• Polarizability: 24.232054 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true