(2S)-2-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)propanamide

• ChemBase ID: 345126
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CN[C@H](C(=O)N)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN[C@H](C(=O)N)C)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14(20(21)25)22-12-16-13-24(17-8-4-3-5-9-17)23-19(16)15-7-6-10-18(11-15)26-2/h3-11,13-14,22H,12H2,1-2H3,(H2,21,25)/t14-/m0/s1
• InChIKey: WNNFJULQHNZGIA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)propanamide
• IUPAC Traditional name: (2S)-2-({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}amino)propanamide
• Synonyms: N~2~-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.761386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18985029
• LogD (pH = 7.4): 1.9227691
• Log P: 2.7326226
• Molar Refractivity: 101.2958 cm^3
• Polarizability: 41.007847 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -2.63
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 6