4-phenyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]azepane

• ChemBase ID: 360042
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-24(27-16-8-14-22(15-18-27)21-12-5-2-6-13-21)23-19-28(26-25-23)17-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,19,22H,7-8,11,14-18H2
• InChIKey: PCZWRGUFCNMVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8775334
• LogD (pH = 7.4): 4.8775334
• Log P: 4.8775334
• Molar Refractivity: 127.1734 cm^3
• Polarizability: 43.983963 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -6.09
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6