1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane

• ChemBase ID: 819291
• Molecular Formular: C23H27FN4O
• Molecular Mass: 394.4850832
• Monoisotopic Mass: 394.21688972
• SMILES: n1(nc(c(c1)CN1CCN(CCC1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN1CCCN(CC1)C)c1ccccc1F
• InChI: InChI=1S/C23H27FN4O/c1-26-12-5-13-27(15-14-26)16-19-17-28(22-7-4-3-6-21(22)24)25-23(19)18-8-10-20(29-2)11-9-18/h3-4,6-11,17H,5,12-16H2,1-2H3
• InChIKey: JQKPWLNKTJQAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
• Synonyms: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46364158
• LogD (pH = 7.4): 2.023804
• Log P: 3.9256468
• Molar Refractivity: 115.3217 cm^3
• Polarizability: 45.765396 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 4.4
• LOG S: -2.82