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

• ChemBase ID: 763859
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1n(cc(c1c1cc(ccc1)C)CN[C@H](C(=O)N)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN[C@H](C(=O)N)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O/c1-14-7-9-19(10-8-14)25-13-18(12-23-16(3)21(22)26)20(24-25)17-6-4-5-15(2)11-17/h4-11,13,16,23H,12H2,1-3H3,(H2,22,26)/t16-/m0/s1
• InChIKey: ZSNKEDRQCYUVTC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.971154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.374146
• LogD (pH = 7.4): 3.1070542
• Log P: 3.9171367
• Molar Refractivity: 104.915 cm^3
• Polarizability: 42.055443 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -3.62
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6