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

• ChemBase ID: 863349
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H28FN5O/c22-19-10-5-4-7-17(19)15-27-16-20(23-24-27)21(28)26-12-6-11-25(13-14-26)18-8-2-1-3-9-18/h4-5,7,10,16,18H,1-3,6,8-9,11-15H2
• InChIKey: OOWPEAYHAVNBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16327848
• LogD (pH = 7.4): 1.8227719
• Log P: 3.2775977
• Molar Refractivity: 118.5769 cm^3
• Polarizability: 40.459393 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -3.44
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4