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

• ChemBase ID: 654343
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: n1(ncc(c1)CN1CC(Cn2nccc2)OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H22FN5O/c20-18-5-1-2-6-19(18)25-13-16(11-22-25)12-23-8-4-10-26-17(14-23)15-24-9-3-7-21-24/h1-3,5-7,9,11,13,17H,4,8,10,12,14-15H2
• InChIKey: WAKKLWKIKTWUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.078640334
• LogD (pH = 7.4): 1.7881159
• Log P: 2.2739704
• Molar Refractivity: 109.7813 cm^3
• Polarizability: 37.7676 Å^3
• Polar Surface Area: 48.11 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: 2.87
• LOG S: -3.23
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5