1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 486489
• Molecular Formular: C18H25FN6O
• Molecular Mass: 360.4291032
• Monoisotopic Mass: 360.20738767
• SMILES: n1(nnnc1)CC(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C18H25FN6O/c1-14(2)17-11-24(18(26)12-25-13-20-21-22-25)9-3-8-23(17)10-15-4-6-16(19)7-5-15/h4-7,13-14,17H,3,8-12H2,1-2H3
• InChIKey: GHJNSYRERUWRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-(1H-tetrazol-1-ylacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.064287
• LogD (pH = 7.4): 0.7096418
• Log P: 1.5494292
• Molar Refractivity: 110.3937 cm^3
• Polarizability: 36.94406 Å^3
• Polar Surface Area: 67.15 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: 2.25
• LOG S: -3.75
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5