(2S)-4-methyl-2-({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amino)pentanamide

• ChemBase ID: 836652
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1c[nH]nc1c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-15(2)12-20(22(23)27)24-13-19-14-25-26-21(19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14-15,20,24H,12-13H2,1-2H3,(H2,23,27)(H,25,26)/t20-/m0/s1
• InChIKey: OBVZOKQLAFCLTR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amino)pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amino)pentanamide
• Synonyms: N~2~-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2622933
• LogD (pH = 7.4): 2.9578755
• Log P: 4.009995
• Molar Refractivity: 108.9681 cm^3
• Polarizability: 44.774315 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.9
• LOG S: -3.34
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7