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

• ChemBase ID: 718093
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CN[C@@H]1C(=O)NCCCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H25ClN4O2/c1-30-18-11-9-17(10-12-18)28-15-16(14-26-21-8-4-5-13-25-23(21)29)22(27-28)19-6-2-3-7-20(19)24/h2-3,6-7,9-12,15,21,26H,4-5,8,13-14H2,1H3,(H,25,29)/t21-/m0/s1
• InChIKey: RWMXAEURGVQPJJ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3330269
• LogD (pH = 7.4): 3.0369
• Log P: 4.053901
• Molar Refractivity: 118.3907 cm^3
• Polarizability: 47.647247 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: 4.26
• LOG S: -3.18
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5