(3S)-3-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)azepan-2-one

• ChemBase ID: 503436
• Molecular Formular: C22H22ClFN4O
• Molecular Mass: 412.8876832
• Monoisotopic Mass: 412.14661724
• SMILES: n1c(c(cn1c1ccc(cc1)F)CN[C@@H]1C(=O)NCCCC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H22ClFN4O/c23-19-6-2-1-5-18(19)21-15(13-26-20-7-3-4-12-25-22(20)29)14-28(27-21)17-10-8-16(24)9-11-17/h1-2,5-6,8-11,14,20,26H,3-4,7,12-13H2,(H,25,29)/t20-/m0/s1
• InChIKey: LJNUYTMCKPDAIB-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)azepan-2-one
• Synonyms: (3S)-3-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6334003
• LogD (pH = 7.4): 3.3372731
• Log P: 4.3542747
• Molar Refractivity: 112.1439 cm^3
• Polarizability: 44.77159 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.36
• LOG S: -3.63
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5