1-cyclohexyl-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 555862
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(21-18-27(24-23-21)15-12-19-8-3-1-4-9-19)26-14-7-13-25(16-17-26)20-10-5-2-6-11-20/h1,3-4,8-9,18,20H,2,5-7,10-17H2
• InChIKey: OSHUFPOPCGFGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.308242
• LogD (pH = 7.4): 1.9671144
• Log P: 3.423557
• Molar Refractivity: 123.1155 cm^3
• Polarizability: 42.54778 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -3.94
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5