4-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]azepane

• ChemBase ID: 837224
• Molecular Formular: C17H21F3N4O
• Molecular Mass: 354.3700496
• Monoisotopic Mass: 354.16674597
• SMILES: n1(c(nc(n1)COc1ccccc1)C1CCNCCC1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1C1CCNCCC1)COc1ccccc1)(F)F
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)12-24-16(13-5-4-9-21-10-8-13)22-15(23-24)11-25-14-6-2-1-3-7-14/h1-3,6-7,13,21H,4-5,8-12H2
• InChIKey: RQVHBWYOXFKASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]azepane
• IUPAC Traditional name: 4-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]azepane
• Synonyms: 4-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08739861
• LogD (pH = 7.4): 0.5107489
• Log P: 3.264978
• Molar Refractivity: 99.6454 cm^3
• Polarizability: 32.997482 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -3.51
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6