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

• ChemBase ID: 392206
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: n1n(cc(c1c1cc(F)ccc1)CN[C@@H]1C(=O)NCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN[C@H]1CCCCNC1=O)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O2/c1-30-20-10-8-19(9-11-20)28-15-17(14-26-21-7-2-3-12-25-23(21)29)22(27-28)16-5-4-6-18(24)13-16/h4-6,8-11,13,15,21,26H,2-3,7,12,14H2,1H3,(H,25,29)/t21-/m0/s1
• InChIKey: MTTAOBGPKJSZFX-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87039745
• LogD (pH = 7.4): 2.573903
• Log P: 3.5925586
• Molar Refractivity: 113.8023 cm^3
• Polarizability: 45.413757 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.94
• LOG S: -3.53
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5