(2S)-3-hydroxy-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase ID: 429899
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H](C(=O)N)CO
• Canonical SMILES: OC[C@@H](C(=O)N)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C12H20N4O3/c1-7(2)4-8-5-10(16(3)15-8)12(19)14-9(6-17)11(13)18/h5,7,9,17H,4,6H2,1-3H3,(H2,13,18)(H,14,19)/t9-/m0/s1
• InChIKey: LIYQTVMIFBKKFV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-hydroxy-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.233133
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.84827393
• LogD (pH = 7.4): -0.848189
• Log P: -0.8481879
• Molar Refractivity: 81.1264 cm^3
• Polarizability: 26.469986 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.31
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6