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

• ChemBase ID: 693827
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: N1(C(CN(C(=O)Cn2nccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)Cn1cccn1)C
• InChI: InChI=1S/C20H27FN4O/c1-16(2)19-14-24(20(26)15-25-12-3-9-22-25)11-4-10-23(19)13-17-5-7-18(21)8-6-17/h3,5-9,12,16,19H,4,10-11,13-15H2,1-2H3
• InChIKey: BCFWGDUHQNIXAI-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-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(pyrazol-1-yl)ethanone
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-(1H-pyrazol-1-ylacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.016004968
• LogD (pH = 7.4): 1.7580346
• Log P: 2.5978234
• Molar Refractivity: 111.8205 cm^3
• Polarizability: 38.64582 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.38
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5