N-{1-azabicyclo[2.2.2]octan-3-yl}-1H-indazol-5-amine

• ChemBase ID: 270830
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: n1[nH]c2c(cc(NC3CN4CCC3CC4)cc2)c1
• Canonical SMILES: n1[nH]c2c(c1)cc(cc2)NC1CN2CCC1CC2
• InChI: InChI=1S/C14H18N4/c1-2-13-11(8-15-17-13)7-12(1)16-14-9-18-5-3-10(14)4-6-18/h1-2,7-8,10,14,16H,3-6,9H2,(H,15,17)
• InChIKey: JHKAKBRKPHFNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-azabicyclo[2.2.2]octan-3-yl}-1H-indazol-5-amine
• IUPAC Traditional name: N-{1-azabicyclo[2.2.2]octan-3-yl}-1H-indazol-5-amine
• Synonyms: N-{1-azabicyclo[2.2.2]octan-3-yl}-1H-indazol-5-amine

Database IDs

• MDL Number: MFCD12036507
• PubChem SID: 164326740
• PubChem CID: 18447344

CALCULATED PROPERTIES

• Acid pKa: 14.356996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8862906
• LogD (pH = 7.4): -0.18324612
• Log P: 1.1447349
• Molar Refractivity: 74.2372 cm^3
• Polarizability: 28.76277 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.278

Product Information

• Purity: 95%