(2S)-2-{[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-2-phenylacetamide

• ChemBase ID: 865449
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H](c1ccccc1)C(=O)N)CC(C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-22-15(11-14(21-22)10-12(2)3)18(24)20-16(17(19)23)13-8-6-5-7-9-13/h5-9,11-12,16H,4,10H2,1-3H3,(H2,19,23)(H,20,24)/t16-/m0/s1
• InChIKey: GCKOZKXTBSQENQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-{[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}-2-phenylacetamide
• Synonyms: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.923115
• LogD (pH = 7.4): 1.9231942
• Log P: 1.9231952
• Molar Refractivity: 104.1953 cm^3
• Polarizability: 35.35188 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -3.71
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 7