(2S)-2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-4-methylpentanamide

• ChemBase ID: 408637
• Molecular Formular: C23H26F2N4O
• Molecular Mass: 412.4755464
• Monoisotopic Mass: 412.20746791
• SMILES: n1(nc(c(c1)CN[C@H](C(=O)N)CC(C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C23H26F2N4O/c1-14(2)10-20(23(26)30)27-12-16-13-29(21-9-8-17(24)11-19(21)25)28-22(16)18-7-5-4-6-15(18)3/h4-9,11,13-14,20,27H,10,12H2,1-3H3,(H2,26,30)/t20-/m0/s1
• InChIKey: ZROQAMNQFRFAFE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}amino)-4-methylpentanamide
• Synonyms: N~2~-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2224505
• LogD (pH = 7.4): 3.9263604
• Log P: 4.943229
• Molar Refractivity: 113.9802 cm^3
• Polarizability: 45.041817 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.72
• LOG S: -4.79
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7