1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 755874
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: N1(C(=O)CCCn2nccc2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H25FN4O/c20-18-7-5-17(6-8-18)16-22-10-3-11-23(15-14-22)19(25)4-1-12-24-13-2-9-21-24/h2,5-9,13H,1,3-4,10-12,14-16H2
• InChIKey: USAFZAAFSTZMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(pyrazol-1-yl)butan-1-one
• Synonyms: 1-(4-fluorobenzyl)-4-[4-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.041730493
• LogD (pH = 7.4): 1.5356427
• Log P: 1.819427
• Molar Refractivity: 107.8605 cm^3
• Polarizability: 36.80769 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -3.44
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6