4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 666531
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: n1(ncc(c1)CN1CC(OCCC1)CN1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H27FN4O/c21-18-4-6-19(7-5-18)25-14-17(12-22-25)13-24-10-3-11-26-20(16-24)15-23-8-1-2-9-23/h4-7,12,14,20H,1-3,8-11,13,15-16H2
• InChIKey: LEPNJXQJQAVVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6524543
• LogD (pH = 7.4): 0.5942433
• Log P: 2.4688313
• Molar Refractivity: 102.349 cm^3
• Polarizability: 39.594288 Å^3
• Polar Surface Area: 33.53 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: 3.11
• LOG S: -3.46
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5