2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane

• ChemBase ID: 245406
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: c1(c([nH]nc1C)C)C1NCCCCC1
• Canonical SMILES: Cc1[nH]nc(c1C1CCCCCN1)C
• InChI: InChI=1S/C11H19N3/c1-8-11(9(2)14-13-8)10-6-4-3-5-7-12-10/h10,12H,3-7H2,1-2H3,(H,13,14)
• InChIKey: QWQQOCFYULMGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane

Database IDs

• PubChem SID: 164301316
• PubChem CID: 71695369

CALCULATED PROPERTIES

• Acid pKa: 15.015966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6568255
• LogD (pH = 7.4): -0.58684427
• Log P: 1.521412
• Molar Refractivity: 59.1478 cm^3
• Polarizability: 22.505037 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%