2-{[(5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 33618
• Molecular Formular: C12H15N5O4S
• Molecular Mass: 325.3436
• Monoisotopic Mass: 325.08447499
• SMILES: c1(nc(no1)CSCC(=O)O)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: OC(=O)CSCc1noc(n1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C12H15N5O4S/c1-7-8(4-14-17(7)2)3-13-11(20)12-15-9(16-21-12)5-22-6-10(18)19/h4H,3,5-6H2,1-2H3,(H,13,20)(H,18,19)
• InChIKey: VEDATRHZWFMGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(5-{[(1,5-dimethylpyrazol-4-yl)methyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}acetic acid
• Synonyms: ({[5-({[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]amino }carbonyl)-1,2,4-oxadiazol-3-yl]methyl}thio)acetic

Database IDs

• MDL Number: MFCD12026885
• PubChem SID: 160996925
• PubChem CID: 25219312

CALCULATED PROPERTIES

• Acid pKa: 3.4364822
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.409649
• LogD (pH = 7.4): -3.7731917
• Log P: -0.5403633
• Molar Refractivity: 92.1289 cm^3
• Polarizability: 29.401657 Å^3
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false