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

• ChemBase ID: 271378
• Molecular Formular: C12H22N4
• Molecular Mass: 222.32988
• Monoisotopic Mass: 222.18444672
• SMILES: c1(cn(nc1)CCC)CN1CCCNCC1
• Canonical SMILES: CCCn1ncc(c1)CN1CCNCCC1
• InChI: InChI=1S/C12H22N4/c1-2-6-16-11-12(9-14-16)10-15-7-3-4-13-5-8-15/h9,11,13H,2-8,10H2,1H3
• InChIKey: HHMVPZMWMBMOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233439
• PubChem SID: 164327288
• PubChem CID: 54592617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3968415
• LogD (pH = 7.4): -1.8215518
• Log P: 0.7458644
• Molar Refractivity: 78.3975 cm^3
• Polarizability: 25.953705 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%