1-{[3-(1-methyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}azepane

• ChemBase ID: 483738
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(ncnn1C)c1cc(CN2CCCCCC2)ccc1
• Canonical SMILES: Cn1ncnc1c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C16H22N4/c1-19-16(17-13-18-19)15-8-6-7-14(11-15)12-20-9-4-2-3-5-10-20/h6-8,11,13H,2-5,9-10,12H2,1H3
• InChIKey: UGERORAMISSZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-methyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}azepane
• IUPAC Traditional name: 1-{[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]methyl}azepane
• Synonyms: 1-[3-(1-methyl-1H-1,2,4-triazol-5-yl)benzyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41468677
• LogD (pH = 7.4): 0.854267
• Log P: 2.975688
• Molar Refractivity: 104.5228 cm^3
• Polarizability: 31.990831 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -2.45
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3