(2S)-2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}amino)propanamide

• ChemBase ID: 327427
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(nc(cc1C)C)c1cc(CN[C@H](C(=O)N)C)ccc1
• Canonical SMILES: NC(=O)[C@@H](NCc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C15H20N4O/c1-10-7-11(2)19(18-10)14-6-4-5-13(8-14)9-17-12(3)15(16)20/h4-8,12,17H,9H2,1-3H3,(H2,16,20)/t12-/m0/s1
• InChIKey: LFXONOBTQDAJEG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}amino)propanamide
• IUPAC Traditional name: (2S)-2-({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}amino)propanamide
• Synonyms: N~2~-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.753097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5808578
• LogD (pH = 7.4): 0.108713835
• Log P: 1.1881496
• Molar Refractivity: 79.8096 cm^3
• Polarizability: 31.030575 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.26
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5