N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase ID: 698102
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(Sc2c(NC(=O)Cc3nonc3C)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Cc1nonc1C)Nc1ccccc1Sc1c(C)[nH]nc1C
• InChI: InChI=1S/C16H17N5O2S/c1-9-13(21-23-20-9)8-15(22)17-12-6-4-5-7-14(12)24-16-10(2)18-19-11(16)3/h4-7H,8H2,1-3H3,(H,17,22)(H,18,19)
• InChIKey: NZYZZYLBMIYMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• Synonyms: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.973961
• LogD (pH = 7.4): 1.975209
• Log P: 1.9752268
• Molar Refractivity: 96.3457 cm^3
• Polarizability: 34.689045 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -3.31
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5