1-(4-fluorophenyl)-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 552022
• Molecular Formular: C20H29FN4O2S
• Molecular Mass: 408.5332632
• Monoisotopic Mass: 408.19952541
• SMILES: c1(n(c(cn1)CN1CCN(c2ccc(cc2)F)CCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H29FN4O2S/c1-16(2)14-25-19(13-22-20(25)28(3,26)27)15-23-9-4-10-24(12-11-23)18-7-5-17(21)6-8-18/h5-8,13,16H,4,9-12,14-15H2,1-3H3
• InChIKey: HGCMQGWJTCRITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311186
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2422745
• LogD (pH = 7.4): 2.6411917
• Log P: 2.649613
• Molar Refractivity: 111.1812 cm^3
• Polarizability: 42.684406 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -2.52
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4