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

• ChemBase ID: 529747
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: n1(nc(c(c1C)NC(=O)C1ON=C(C1)C(C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C14H20N4O4/c1-7(2)10-5-11(22-17-10)14(21)15-13-8(3)16-18(9(13)4)6-12(19)20/h7,11H,5-6H2,1-4H3,(H,15,21)(H,19,20)
• InChIKey: AXRHMPKPWCBTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.741011
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0178399
• LogD (pH = 7.4): -2.356414
• Log P: 0.26265424
• Molar Refractivity: 90.6769 cm^3
• Polarizability: 29.765179 Å^3
• Polar Surface Area: 105.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.01
• LOG S: -2.75
• Polar Surface Area: 105.81 Å^2
• Rotatable Bonds: 5