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

• ChemBase ID: 752224
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: n1(nc(c(c1C)NC(=O)c1cc(no1)CC(C)C)C)CC(=O)O
• Canonical SMILES: CC(Cc1noc(c1)C(=O)Nc1c(C)nn(c1C)CC(=O)O)C
• InChI: InChI=1S/C15H20N4O4/c1-8(2)5-11-6-12(23-18-11)15(22)16-14-9(3)17-19(10(14)4)7-13(20)21/h6,8H,5,7H2,1-4H3,(H,16,22)(H,20,21)
• InChIKey: PRRUSGCDPPMLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.536254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91325885
• LogD (pH = 7.4): -2.2461975
• Log P: 0.8345288
• Molar Refractivity: 96.0082 cm^3
• Polarizability: 30.878092 Å^3
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.15
• LOG S: -2.98
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 6