4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 578991
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1(C(CN(C(=O)Cn2ncnc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C19H24FN5O2/c1-14(2)17-10-23(19(27)11-24-13-21-12-22-24)8-7-18(26)25(17)9-15-3-5-16(20)6-4-15/h3-6,12-14,17H,7-11H2,1-2H3
• InChIKey: QJDXCCQWHBYIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-1-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1879002
• LogD (pH = 7.4): 1.1881024
• Log P: 1.188105
• Molar Refractivity: 110.5097 cm^3
• Polarizability: 37.51274 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.96
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5