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

• ChemBase ID: 468231
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: n1(nc(c(c1)CN[C@@H]1C(=O)NCCCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN[C@H]1CCCCNC1=O)c1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-30-18-11-9-16(10-12-18)22-17(14-26-20-7-4-5-13-25-23(20)29)15-28(27-22)21-8-3-2-6-19(21)24/h2-3,6,8-12,15,20,26H,4-5,7,13-14H2,1H3,(H,25,29)/t20-/m0/s1
• InChIKey: GNDLHTLKBPBSBC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5191765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8711716
• LogD (pH = 7.4): 2.574905
• Log P: 3.5925586
• Molar Refractivity: 113.8023 cm^3
• Polarizability: 45.41935 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: 3.85
• LOG S: -3.32
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5