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

• ChemBase ID: 643429
• Molecular Formular: C20H27FN4
• Molecular Mass: 342.4535832
• Monoisotopic Mass: 342.2219751
• SMILES: n1(ncc(c1)CN1CCN(C2CCCC2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27FN4/c21-18-5-3-8-20(13-18)25-16-17(14-22-25)15-23-9-4-10-24(12-11-23)19-6-1-2-7-19/h3,5,8,13-14,16,19H,1-2,4,6-7,9-12,15H2
• InChIKey: YOVKFRBZPRBRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10899913
• LogD (pH = 7.4): 0.8961065
• Log P: 3.4049442
• Molar Refractivity: 100.5075 cm^3
• Polarizability: 38.909355 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.35
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4