1-[(4-fluorophenyl)methyl]-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 583707
• Molecular Formular: C24H28FN5O
• Molecular Mass: 421.5104232
• Monoisotopic Mass: 421.22778876
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C24H28FN5O/c25-22-11-9-21(10-12-22)18-28-13-5-14-29(17-16-28)24(31)23-19-30(27-26-23)15-4-8-20-6-2-1-3-7-20/h1-3,6-7,9-12,19H,4-5,8,13-18H2
• InChIKey: UMRAHLXOSJUAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3999622
• LogD (pH = 7.4): 3.7823982
• Log P: 3.9360301
• Molar Refractivity: 131.5313 cm^3
• Polarizability: 45.15966 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.3
• LOG S: -4.7
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7