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

• ChemBase ID: 574590
• Molecular Formular: C21H23FN4
• Molecular Mass: 350.4325232
• Monoisotopic Mass: 350.19067498
• SMILES: n1n(cc(n1)CN1C(c2cc(F)ccc2)CCCCC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23FN4/c22-18-9-7-8-17(14-18)21-12-5-2-6-13-25(21)15-19-16-26(24-23-19)20-10-3-1-4-11-20/h1,3-4,7-11,14,16,21H,2,5-6,12-13,15H2
• InChIKey: WYHRVLRPUNWJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.5
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 4.39

JChem

• Molar Refractivity: 102.0394 cm^3
• Polarizability: 39.4579 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2931447
• LogD (pH = 7.4): 4.73794
• Log P: 4.922934