4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 781404
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H16N4O3/c1-8-5-10(16-20-8)11-3-2-4-17(11)7-9-6-14-15-12(9)13(18)19/h5-6,11H,2-4,7H2,1H3,(H,14,15)(H,18,19)
• InChIKey: KHNDSTJBHBRUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7954264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4595644
• LogD (pH = 7.4): -1.878859
• Log P: -1.4523069
• Molar Refractivity: 73.1407 cm^3
• Polarizability: 26.906136 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.48
• LOG S: -0.8
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4