2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 309470
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1(nccc1)CC1OCCCNC1
• Canonical SMILES: C1CCOC(CN1)Cn1cccn1
• InChI: InChI=1S/C9H15N3O/c1-4-11-12(5-1)8-9-7-10-3-2-6-13-9/h1,4-5,9-10H,2-3,6-8H2
• InChIKey: MENDXPMPTQHJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

Database IDs

• CAS Number: 1256643-06-7
• MDL Number: MFCD18381921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.258207
• LogD (pH = 7.4): -2.3113909
• Log P: -0.062071186
• Molar Refractivity: 61.2959 cm^3
• Polarizability: 19.598108 Å^3
• Polar Surface Area: 39.08 Å^2