N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}naphthalen-2-amine

• ChemBase ID: 229747
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: n12c(nnc1CCCCC2)CNc1cc2c(cc1)cccc2
• Canonical SMILES: C1CCn2c(CC1)nnc2CNc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H20N4/c1-2-8-17-20-21-18(22(17)11-5-1)13-19-16-10-9-14-6-3-4-7-15(14)12-16/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13H2
• InChIKey: QAKBXXOJCVXFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}naphthalen-2-amine
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}naphthalen-2-amine
• Synonyms: Naphthalen-2-yl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-amine

Database IDs

• MDL Number: MFCD02699603
• PubChem SID: 164285657
• PubChem CID: 3744940

CALCULATED PROPERTIES

• Acid pKa: 18.121582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6163113
• LogD (pH = 7.4): 2.6170897
• Log P: 2.6170998
• Molar Refractivity: 91.2473 cm^3
• Polarizability: 34.695778 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%