2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}acetic acid

• ChemBase ID: 790918
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: c1(C(NC(=O)c2cc(no2)CC(C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C15H20N4O4/c1-7(2)5-10-6-11(23-19-10)14(20)16-13(15(21)22)12-8(3)17-18-9(12)4/h6-7,13H,5H2,1-4H3,(H,16,20)(H,17,18)(H,21,22)
• InChIKey: OWDMOXFGQYVNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido})acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[(3-isobutyl-5-isoxazolyl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 121.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 3
• Log P: 1.16
• LOG S: -2.52

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6639736
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1300192
• LogD (pH = 7.4): -2.453784
• Log P: 0.35553062
• Molar Refractivity: 83.5917 cm^3
• Polarizability: 30.701218 Å^3
• Polar Surface Area: 121.11 Å^2