1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

• ChemBase ID: 271377
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: c1(cn(nc1)CC)CN1CCCNCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCNCCC1
• InChI: InChI=1S/C11H20N4/c1-2-15-10-11(8-13-15)9-14-6-3-4-12-5-7-14/h8,10,12H,2-7,9H2,1H3
• InChIKey: UGZUKZLKNGESLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD16685522
• PubChem SID: 164327287
• PubChem CID: 54592616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9195848
• LogD (pH = 7.4): -2.3441055
• Log P: 0.22334197
• Molar Refractivity: 73.8735 cm^3
• Polarizability: 24.109854 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%