1-[(4-fluorophenyl)methyl]-4-(1-methyl-1H-pyrazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 491076
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cn(nc1)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C20H27FN4O/c1-15(2)19-14-25(20(26)17-11-22-23(3)13-17)10-4-9-24(19)12-16-5-7-18(21)8-6-16/h5-8,11,13,15,19H,4,9-10,12,14H2,1-3H3
• InChIKey: WKNSGEBUILQKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(1-methyl-1H-pyrazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(1-methylpyrazole-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -3.52

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31174105
• LogD (pH = 7.4): 2.0757306
• Log P: 2.777423
• Molar Refractivity: 112.9921 cm^3
• Polarizability: 38.358578 Å^3
• Polar Surface Area: 41.37 Å^2