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

• ChemBase ID: 271376
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: c1(cn(nc1)C)CN1CCCNCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCNCCC1
• InChI: InChI=1S/C10H18N4/c1-13-8-10(7-12-13)9-14-5-2-3-11-4-6-14/h7-8,11H,2-6,9H2,1H3
• InChIKey: ZLFRDOPNEXBERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11170995
• PubChem SID: 164327286
• PubChem CID: 28781837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.388358
• LogD (pH = 7.4): -2.718822
• Log P: -0.13346598
• Molar Refractivity: 69.1249 cm^3
• Polarizability: 22.26663 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.014

Product Information

• Purity: 95%